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

C25H29Cl2N3O6S — CID 10196654

IUPAC(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
SMILESCS(=O)(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C25H29Cl2N3O6S/c1-37(35,36)28-14-13-25(11-2-3-12-25)24(34)30-20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20,28H,2-3,11-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t20-/m0/s1
InChIKeyBNMACLPLFKEEMT-FQEVSTJZSA-N
MW570.50 g/mol
LogP3.86
Rot. Bonds11

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

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 10196654) has the molecular formula C25H29Cl2N3O6S and a molecular weight of 570.50 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID10196654
Molecular FormulaC25H29Cl2N3O6S
Molecular Weight570.50 g/mol
Exact Mass569.12
IUPAC Name(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
SMILESCS(=O)(=O)NCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIInChI=1S/C25H29Cl2N3O6S/c1-37(35,36)28-14-13-25(11-2-3-12-25)24(34)30-20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20,28H,2-3,11-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t20-/m0/s1
InChIKeyBNMACLPLFKEEMT-FQEVSTJZSA-N
XLogP3.86
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.50
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfanylethyl)cyclopentanecarbonyl]amino]propanoic acid;(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfinylethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 159448138
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methylcarbamoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid;methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 162002556
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(3-methylsulfonylpropyl)cyclobutanecarbothioyl]amino]propanoic acid
CID 12042622
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfonylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531234
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
CID 158017160
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate
CID 22660133
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(4-methylsulfonylbutyl)cyclobutanecarbonyl]amino]propanoic acid;methyl 2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;1-[4-(methylsulfanylmethylsulfonyl)butyl]cyclobutane-1-carboxylic acid
CID 158374720
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531232
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 161487501
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
CID 22954332

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid (CID 10196654) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid is CS(=O)(=O)NCCC1(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-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is BNMACLPLFKEEMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29Cl2N3O6S/c1-37(35,36)28-14-13-25(11-2-3-12-25)24(34)30-20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20,28H,2-3,11-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 570.50 g/mol, XLogP of 3.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10196654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).