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

C31H38BrN3O6S — CID 125094825

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C31H38BrN3O6S/c1-6-22(2)33-31(37)27(18-23-11-8-7-9-12-23)34(20-24-13-10-14-25(32)17-24)30(36)21-35(42(5,38)39)26-15-16-28(40-3)29(19-26)41-4/h7-17,19,22,27H,6,18,20-21H2,1-5H3,(H,33,37)/t22-,27+/m1/s1
InChIKeyCBHLHTPIIBXQFT-AMGIVPHBSA-N
MW660.63 g/mol
LogP4.79
Rot. Bonds14

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

(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125094825) has the molecular formula C31H38BrN3O6S and a molecular weight of 660.63 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
PubChem CID125094825
Molecular FormulaC31H38BrN3O6S
Molecular Weight660.63 g/mol
Exact Mass659.17
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C31H38BrN3O6S/c1-6-22(2)33-31(37)27(18-23-11-8-7-9-12-23)34(20-24-13-10-14-25(32)17-24)30(36)21-35(42(5,38)39)26-15-16-28(40-3)29(19-26)41-4/h7-17,19,22,27H,6,18,20-21H2,1-5H3,(H,33,37)/t22-,27+/m1/s1
InChIKeyCBHLHTPIIBXQFT-AMGIVPHBSA-N
XLogP4.79
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125106909
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153494
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092035
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108188
2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228546
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125108928
(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107916
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125108020
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228805
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257416
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125099258
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide (CID 125094825) is (2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is CBHLHTPIIBXQFT-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H38BrN3O6S/c1-6-22(2)33-31(37)27(18-23-11-8-7-9-12-23)34(20-24-13-10-14-25(32)17-24)30(36)21-35(42(5,38)39)26-15-16-28(40-3)29(19-26)41-4/h7-17,19,22,27H,6,18,20-21H2,1-5H3,(H,33,37)/t22-,27+/m1/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 660.63 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125094825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).