(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C30H33BrClN3O4S — CID 125096752

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)c2ccccc2Cl)cc1
InChIInChI=1S/C30H33BrClN3O4S/c1-21-14-16-26(17-15-21)40(38,39)35(28-13-6-5-12-27(28)32)20-29(36)34(19-23-8-7-9-24(31)18-23)22(2)30(37)33-25-10-3-4-11-25/h5-9,12-18,22,25H,3-4,10-11,19-20H2,1-2H3,(H,33,37)/t22-/m1/s1
InChIKeyOVEMLRQUQJRXBN-JOCHJYFZSA-N
MW647.04 g/mol
LogP6.08
Rot. Bonds10

About (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125096752) has the molecular formula C30H33BrClN3O4S and a molecular weight of 647.04 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125096752
Molecular FormulaC30H33BrClN3O4S
Molecular Weight647.04 g/mol
Exact Mass645.11
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)c2ccccc2Cl)cc1
InChIInChI=1S/C30H33BrClN3O4S/c1-21-14-16-26(17-15-21)40(38,39)35(28-13-6-5-12-27(28)32)20-29(36)34(19-23-8-7-9-24(31)18-23)22(2)30(37)33-25-10-3-4-11-25/h5-9,12-18,22,25H,3-4,10-11,19-20H2,1-2H3,(H,33,37)/t22-/m1/s1
InChIKeyOVEMLRQUQJRXBN-JOCHJYFZSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.04
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561329
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174970
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125083192
(2R)-2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125057415
(2S)-2-[(4-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100566941
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175110
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125076898
(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125081709
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560912
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198863
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198908
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175030

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125096752) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)c2ccccc2Cl)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is OVEMLRQUQJRXBN-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33BrClN3O4S/c1-21-14-16-26(17-15-21)40(38,39)35(28-13-6-5-12-27(28)32)20-29(36)34(19-23-8-7-9-24(31)18-23)22(2)30(37)33-25-10-3-4-11-25/h5-9,12-18,22,25H,3-4,10-11,19-20H2,1-2H3,(H,33,37)/t22-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 647.04 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125096752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).