(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

C31H38BrN3O4S — CID 125096657

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C31H38BrN3O4S/c1-6-24(4)33-31(37)28(19-25-13-8-7-9-14-25)34(20-26-15-17-27(32)18-16-26)29(36)21-35(40(5,38)39)30-22(2)11-10-12-23(30)3/h7-18,24,28H,6,19-21H2,1-5H3,(H,33,37)/t24-,28+/m1/s1
InChIKeyDMRSCGCYEHFBQO-YWEHKCAJSA-N
MW628.63 g/mol
LogP5.39
Rot. Bonds12

About (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125096657) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
PubChem CID125096657
Molecular FormulaC31H38BrN3O4S
Molecular Weight628.63 g/mol
Exact Mass627.18
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O
InChIInChI=1S/C31H38BrN3O4S/c1-6-24(4)33-31(37)28(19-25-13-8-7-9-14-25)34(20-26-15-17-27(32)18-16-26)29(36)21-35(40(5,38)39)30-22(2)11-10-12-23(30)3/h7-18,24,28H,6,19-21H2,1-5H3,(H,33,37)/t24-,28+/m1/s1
InChIKeyDMRSCGCYEHFBQO-YWEHKCAJSA-N
XLogP5.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635741
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108415
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259059
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259062
2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259086
(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125100845
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107265
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125109251
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100681261
(2S)-2-[benzyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125075745
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111553
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125102079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (CID 125096657) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1c(C)cccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is DMRSCGCYEHFBQO-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-6-24(4)33-31(37)28(19-25-13-8-7-9-14-25)34(20-26-15-17-27(32)18-16-26)29(36)21-35(40(5,38)39)30-22(2)11-10-12-23(30)3/h7-18,24,28H,6,19-21H2,1-5H3,(H,33,37)/t24-,28+/m1/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 628.63 g/mol, XLogP of 5.39, 12 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-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125096657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).