(2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H36BrN3O4S — CID 100527061

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H36BrN3O4S/c1-23-12-18-28(19-13-23)40(38,39)34(2)22-30(36)35(21-25-14-16-26(32)17-15-25)29(20-24-8-4-3-5-9-24)31(37)33-27-10-6-7-11-27/h3-5,8-9,12-19,27,29H,6-7,10-11,20-22H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeyZDHXHCPQCSSZEY-LJAQVGFWSA-N
MW626.62 g/mol
LogP5.08
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100527061) has the molecular formula C31H36BrN3O4S and a molecular weight of 626.62 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100527061
Molecular FormulaC31H36BrN3O4S
Molecular Weight626.62 g/mol
Exact Mass625.16
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C31H36BrN3O4S/c1-23-12-18-28(19-13-23)40(38,39)34(2)22-30(36)35(21-25-14-16-26(32)17-15-25)29(20-24-8-4-3-5-9-24)31(37)33-27-10-6-7-11-27/h3-5,8-9,12-19,27,29H,6-7,10-11,20-22H2,1-2H3,(H,33,37)/t29-/m0/s1
InChIKeyZDHXHCPQCSSZEY-LJAQVGFWSA-N
XLogP5.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide 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

2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253212
2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentylbutanamide
CID 132617493
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087861
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100635157
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069320
(2S)-2-[(3-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100502779
(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087042
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249594
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100635361
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253215
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide
CID 100610433
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide
CID 100542012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100527061) is (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is ZDHXHCPQCSSZEY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36BrN3O4S/c1-23-12-18-28(19-13-23)40(38,39)34(2)22-30(36)35(21-25-14-16-26(32)17-15-25)29(20-24-8-4-3-5-9-24)31(37)33-27-10-6-7-11-27/h3-5,8-9,12-19,27,29H,6-7,10-11,20-22H2,1-2H3,(H,33,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 626.62 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100527061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).