(2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C30H27Cl2N3O4 — CID 10196606

IUPAC(2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESN#Cc1ccc(CC2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)CCCC2)cc1
InChIInChI=1S/C30H27Cl2N3O4/c31-23-4-3-5-24(32)26(23)27(36)34-22-12-10-19(11-13-22)16-25(28(37)38)35-29(39)30(14-1-2-15-30)17-20-6-8-21(18-33)9-7-20/h3-13,25H,1-2,14-17H2,(H,34,36)(H,35,39)(H,37,38)/t25-/m0/s1
InChIKeyGCESVLHCMHNRBV-VWLOTQADSA-N
MW564.47 g/mol
LogP6.03
Rot. Bonds9

About (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 10196606) has the molecular formula C30H27Cl2N3O4 and a molecular weight of 564.47 g/mol. Its IUPAC name is (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID10196606
Molecular FormulaC30H27Cl2N3O4
Molecular Weight564.47 g/mol
Exact Mass563.14
IUPAC Name(2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESN#Cc1ccc(CC2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)CCCC2)cc1
InChIInChI=1S/C30H27Cl2N3O4/c31-23-4-3-5-24(32)26(23)27(36)34-22-12-10-19(11-13-22)16-25(28(37)38)35-29(39)30(14-1-2-15-30)17-20-6-8-21(18-33)9-7-20/h3-13,25H,1-2,14-17H2,(H,34,36)(H,35,39)(H,37,38)/t25-/m0/s1
InChIKeyGCESVLHCMHNRBV-VWLOTQADSA-N
XLogP6.03
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1-[2-(3-methyl-ureido)-ethyl]-cyclopentanecarbonyl}-amino)-propionic acid
CID 10076211
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(2-methylsulfanyl-ethyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10152620
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfinylethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 10174895
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(2-methoxy-ethyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10196018
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(2-methanesulfonylamino-ethyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10196654
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(2-methanesulfonyl-ethyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10311931
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1-(4-methanesulfonyl-butyl)-cyclopentanecarbonyl]-amino}-propionic acid
CID 10312159
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1-[2-(2,2,2-trifluoro-acetylamino)-ethyl]-cyclopentanecarbonyl}-amino)-propionic acid
CID 10312191
(S)-2-(2-Chloro-6-methylbenzamido)-3-(4-(2,6-dichlorobenzamido)phenyl)propanoic acid
CID 16727128
(S)-2-{[1-(2-Azido-ethyl)-cyclopentanecarbonyl]-amino}-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 44461305
(S)-2-(2-Bromo-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 44461495
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-ethyl-6-methyl-benzoylamino)-propionic acid
CID 44461787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 10196606) is (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is N#Cc1ccc(CC2(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)CCCC2)cc1.
What is the InChIKey of (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is GCESVLHCMHNRBV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27Cl2N3O4/c31-23-4-3-5-24(32)26(23)27(36)34-22-12-10-19(11-13-22)16-25(28(37)38)35-29(39)30(14-1-2-15-30)17-20-6-8-21(18-33)9-7-20/h3-13,25H,1-2,14-17H2,(H,34,36)(H,35,39)(H,37,38)/t25-/m0/s1.
What are the key properties of (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
(2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 564.47 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(4-cyanophenyl)methyl]cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10196606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).