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

C27H32Cl2N2O5 — CID 10239587

IUPAC(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCOCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/m0/s1
InChIKeyZWYAVCQGXAHVLZ-QFIPXVFZSA-N
MW535.47 g/mol
LogP5.73
Rot. Bonds12

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

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 10239587) has the molecular formula C27H32Cl2N2O5 and a molecular weight of 535.47 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid
PubChem CID10239587
Molecular FormulaC27H32Cl2N2O5
Molecular Weight535.47 g/mol
Exact Mass534.17
IUPAC Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid
SMILESCOCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/m0/s1
InChIKeyZWYAVCQGXAHVLZ-QFIPXVFZSA-N
XLogP5.73
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(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
(S)-2-(2-Bromo-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 44461495

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid (CID 10239587) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid is COCCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1.
What is the InChIKey of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is ZWYAVCQGXAHVLZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 535.47 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methoxybutyl)cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10239587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).