(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C31H38BrN3O4S — CID 125107811

IUPAC(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C31H38BrN3O4S/c1-22-12-14-25(15-13-22)20-34(28(30(37)33-31(3,4)5)19-24-10-8-7-9-11-24)29(36)21-35(40(6,38)39)26-16-17-27(32)23(2)18-26/h7-18,28H,19-21H2,1-6H3,(H,33,37)/t28-/m1/s1
InChIKeyNTKFZNUAEYGKEG-MUUNZHRXSA-N
MW628.63 g/mol
LogP5.39
Rot. Bonds10

About (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125107811) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID125107811
Molecular FormulaC31H38BrN3O4S
Molecular Weight628.63 g/mol
Exact Mass627.18
IUPAC Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C31H38BrN3O4S/c1-22-12-14-25(15-13-22)20-34(28(30(37)33-31(3,4)5)19-24-10-8-7-9-11-24)29(36)21-35(40(6,38)39)26-16-17-27(32)23(2)18-26/h7-18,28H,19-21H2,1-6H3,(H,33,37)/t28-/m1/s1
InChIKeyNTKFZNUAEYGKEG-MUUNZHRXSA-N
XLogP5.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
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

(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100602900
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125099053
N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147623
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133262707
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097644
2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196798
2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196757
(2R)-N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 125110133
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100504040
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515110
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147442
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133263341

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125107811) is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is NTKFZNUAEYGKEG-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-22-12-14-25(15-13-22)20-34(28(30(37)33-31(3,4)5)19-24-10-8-7-9-11-24)29(36)21-35(40(6,38)39)26-16-17-27(32)23(2)18-26/h7-18,28H,19-21H2,1-6H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 628.63 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125107811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).