(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

C35H37BrClN3O4S — CID 125094095

IUPAC(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H37BrClN3O4S/c1-4-26(3)38-35(42)33(22-27-10-6-5-7-11-27)39(23-28-12-8-9-13-32(28)37)34(41)24-40(30-18-16-29(36)17-19-30)45(43,44)31-20-14-25(2)15-21-31/h5-21,26,33H,4,22-24H2,1-3H3,(H,38,42)/t26-,33+/m1/s1
InChIKeyBNSHGSZADUMNSK-NYFMKLKXSA-N
MW711.12 g/mol
LogP7.16
Rot. Bonds13

About (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125094095) has the molecular formula C35H37BrClN3O4S and a molecular weight of 711.12 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
PubChem CID125094095
Molecular FormulaC35H37BrClN3O4S
Molecular Weight711.12 g/mol
Exact Mass709.14
IUPAC Name(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C35H37BrClN3O4S/c1-4-26(3)38-35(42)33(22-27-10-6-5-7-11-27)39(23-28-12-8-9-13-32(28)37)34(41)24-40(30-18-16-29(36)17-19-30)45(43,44)31-20-14-25(2)15-21-31/h5-21,26,33H,4,22-24H2,1-3H3,(H,38,42)/t26-,33+/m1/s1
InChIKeyBNSHGSZADUMNSK-NYFMKLKXSA-N
XLogP7.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.12
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133220968
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094472
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133220927
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100552225
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228783
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133220879
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125077119
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259330
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259372
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125103998
(2S)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112797
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (CID 125094095) is (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is BNSHGSZADUMNSK-NYFMKLKXSA-N. The full InChI is InChI=1S/C35H37BrClN3O4S/c1-4-26(3)38-35(42)33(22-27-10-6-5-7-11-27)39(23-28-12-8-9-13-32(28)37)34(41)24-40(30-18-16-29(36)17-19-30)45(43,44)31-20-14-25(2)15-21-31/h5-21,26,33H,4,22-24H2,1-3H3,(H,38,42)/t26-,33+/m1/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 711.12 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125094095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).