(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid

C32H38N2O3 — CID 10577281

IUPAC(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid
SMILESN#Cc1cccc(C[C@@H](C(=O)O)[C@@H](/C=C/c2ccccc2)NC(=O)C2CCC(C3CCCCC3)CC2)c1
InChIInChI=1S/C32H38N2O3/c33-22-25-11-7-10-24(20-25)21-29(32(36)37)30(19-14-23-8-3-1-4-9-23)34-31(35)28-17-15-27(16-18-28)26-12-5-2-6-13-26/h1,3-4,7-11,14,19-20,26-30H,2,5-6,12-13,15-18,21H2,(H,34,35)(H,36,37)/b19-14+/t27?,28?,29-,30-/m1/s1
InChIKeyQTEPIOQLQVJZLX-MXTAJMPQSA-N
MW498.67 g/mol
LogP6.39
Rot. Bonds9

About (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid

(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid (PubChem CID 10577281) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid
PubChem CID10577281
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid
SMILESN#Cc1cccc(C[C@@H](C(=O)O)[C@@H](/C=C/c2ccccc2)NC(=O)C2CCC(C3CCCCC3)CC2)c1
InChIInChI=1S/C32H38N2O3/c33-22-25-11-7-10-24(20-25)21-29(32(36)37)30(19-14-23-8-3-1-4-9-23)34-31(35)28-17-15-27(16-18-28)26-12-5-2-6-13-26/h1,3-4,7-11,14,19-20,26-30H,2,5-6,12-13,15-18,21H2,(H,34,35)(H,36,37)/b19-14+/t27?,28?,29-,30-/m1/s1
InChIKeyQTEPIOQLQVJZLX-MXTAJMPQSA-N
XLogP6.39
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-(naphthalene-1-carbonylamino)-5-phenylpent-4-enoic acid
CID 10813829
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(E)-3-benzamido-2-[(3-isocyanophenyl)methyl]-5-phenylpent-4-enoic acid
CID 20707966
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181
N-[4-(3-cyanoanilino)phenyl]cyclohexanecarboxamide
CID 112989923
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
CID 166226915
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid
CID 175190623

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid?
The IUPAC name of (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid (CID 10577281) is (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid?
The canonical SMILES for (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid is N#Cc1cccc(C[C@@H](C(=O)O)[C@@H](/C=C/c2ccccc2)NC(=O)C2CCC(C3CCCCC3)CC2)c1.
What is the InChIKey of (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid?
The InChIKey is QTEPIOQLQVJZLX-MXTAJMPQSA-N. The full InChI is InChI=1S/C32H38N2O3/c33-22-25-11-7-10-24(20-25)21-29(32(36)37)30(19-14-23-8-3-1-4-9-23)34-31(35)28-17-15-27(16-18-28)26-12-5-2-6-13-26/h1,3-4,7-11,14,19-20,26-30H,2,5-6,12-13,15-18,21H2,(H,34,35)(H,36,37)/b19-14+/t27?,28?,29-,30-/m1/s1.
What are the key properties of (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid?
(E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid has a molecular weight of 498.67 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-2-[(3-cyanophenyl)methyl]-3-[(4-cyclohexylcyclohexanecarbonyl)amino]-5-phenylpent-4-enoic acid is sourced from PubChem (CID 10577281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).