(2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C26H28Cl2N2O4 — CID 10311341

IUPAC(2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESC=CCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C26H28Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h2,6-12,21H,1,3-5,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
InChIKeyHLILWKBIJYBQOQ-NRFANRHFSA-N
MW503.43 g/mol
LogP5.88
Rot. Bonds10

About (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 10311341) has the molecular formula C26H28Cl2N2O4 and a molecular weight of 503.43 g/mol. Its IUPAC name is (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID10311341
Molecular FormulaC26H28Cl2N2O4
Molecular Weight503.43 g/mol
Exact Mass502.14
IUPAC Name(2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESC=CCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C26H28Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h2,6-12,21H,1,3-5,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1
InChIKeyHLILWKBIJYBQOQ-NRFANRHFSA-N
XLogP5.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

Rebamipide
CID 5042
(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-(4-methanesulfonyl-butyl)-cyclobutanecarbonyl]-amino}-propionic acid
CID 10076717
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 10311341) is (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is C=CCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is HLILWKBIJYBQOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h2,6-12,21H,1,3-5,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
(2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 503.43 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-but-3-enylcyclopentanecarbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10311341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).