(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C32H38BrN3O4S — CID 100525443

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C32H38BrN3O4S/c1-23-10-9-15-29(24(23)2)36(41(3,39)40)22-31(37)35(21-26-16-18-27(33)19-17-26)30(20-25-11-5-4-6-12-25)32(38)34-28-13-7-8-14-28/h4-6,9-12,15-19,28,30H,7-8,13-14,20-22H2,1-3H3,(H,34,38)/t30-/m0/s1
InChIKeyWQHQMHKMMJYMRQ-PMERELPUSA-N
MW640.64 g/mol
LogP5.53
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100525443) has the molecular formula C32H38BrN3O4S and a molecular weight of 640.64 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100525443
Molecular FormulaC32H38BrN3O4S
Molecular Weight640.64 g/mol
Exact Mass639.18
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C32H38BrN3O4S/c1-23-10-9-15-29(24(23)2)36(41(3,39)40)22-31(37)35(21-26-16-18-27(33)19-17-26)30(20-25-11-5-4-6-12-25)32(38)34-28-13-7-8-14-28/h4-6,9-12,15-19,28,30H,7-8,13-14,20-22H2,1-3H3,(H,34,38)/t30-/m0/s1
InChIKeyWQHQMHKMMJYMRQ-PMERELPUSA-N
XLogP5.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520591
N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252607
(2S)-N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100616950
N-[(4-bromophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133253429
N-cyclohexyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176052
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253239
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125072110
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520134
(2S)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525328
(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100635957
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133261078
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100626358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100525443) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is WQHQMHKMMJYMRQ-PMERELPUSA-N. The full InChI is InChI=1S/C32H38BrN3O4S/c1-23-10-9-15-29(24(23)2)36(41(3,39)40)22-31(37)35(21-26-16-18-27(33)19-17-26)30(20-25-11-5-4-6-12-25)32(38)34-28-13-7-8-14-28/h4-6,9-12,15-19,28,30H,7-8,13-14,20-22H2,1-3H3,(H,34,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 640.64 g/mol, XLogP of 5.53, 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-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100525443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).