N-(2-Carboxybenzoyl)-3-cyclohexyl-L-alanyl-L-α-aspartyl-N-ethyl-L-leucinamide

ChemSpider ID: 432257
Molecular Formula: C₂₉H₄₂N₄O₈
Average mass: 574.665771 Da
Monoisotopic mass: 574.300293 Da
Systematic name

N-(2-Carboxybenzoyl)-3-cyclohexyl-L-alanyl-L-α-aspartyl-N-ethyl-L-leucinamide
SMILES and InChIs

SMILES:

O=C(NCC)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1C(=O)O)CC2CCCCC2)CC(=O)O)CC(C)C Copied

Std. InChI:

InChI=1S/C29H42N4O8/c1-4-30-26(37)21(14-17(2)3)32-28(39)23(16-24(34)35)33-27(38)22(15-18-10-6-5-7-11-18)31-25(36)19-12-8-9-13-20(19)29(40)41/h8-9,12-13,17-18,21-23H,4-7,10-11,14-16H2,1-3H3,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t21-,22-,23-/m0/s1 Copied

Std. InChIKey:

QDXIENPSTXSURN-VABKMULXSA-N Copied
Cite this record
CSID:432257, http://www.chemspider.com/Chemical-Structure.432257.html (accessed 14:33, May 23, 2013) Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.172	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	-0.14	ACD/LogD (pH 7.4):	-1.57
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	12	#H bond donors:	6
#Freely Rotating Bonds:	15	Polar Surface Area:	191 Å²
Index of Refraction:	1.55	Molar Refractivity:	149.621 cm³
Molar Volume:	469.82 cm³	Polarizability:	59.314 10^-24cm³
Surface Tension:	52.1539993286133 dyne/cm	Density:	1.223 g/cm³
Flash Point:	516.311 °C	Enthalpy of Vaporization:	141.737 kJ/mol
Boiling Point:	930.109 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
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Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.06
Other Enzymes	NA, neuraminidase	1a4g	0.05
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Serine Proteases	Trypsin	1bju	0.00
Serine Proteases	Thrombin	1ba8	0.00

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N-(2-Carboxybenzoyl)-3-cyclohexyl-L-alanyl-L-α-aspartyl-N-ethyl-L-leucinamide

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SimBioSys LASSO

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N-(2-Carboxybenzoyl)-3-cyclohexyl-L-alanyl-L-α-aspartyl-N-ethyl-L-leucinamide

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