(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C30H36BrN3O4S — CID 125103691

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36BrN3O4S/c1-6-23(4)32-30(36)24(5)33(19-25-11-10-12-26(31)18-25)29(35)20-34(27-16-15-21(2)22(3)17-27)39(37,38)28-13-8-7-9-14-28/h7-18,23-24H,6,19-20H2,1-5H3,(H,32,36)/t23-,24-/m0/s1
InChIKeyJJZKOTCCJQCIBS-ZEQRLZLVSA-N
MW614.61 g/mol
LogP5.59
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125103691) has the molecular formula C30H36BrN3O4S and a molecular weight of 614.61 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID125103691
Molecular FormulaC30H36BrN3O4S
Molecular Weight614.61 g/mol
Exact Mass613.16
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36BrN3O4S/c1-6-23(4)32-30(36)24(5)33(19-25-11-10-12-26(31)18-25)29(35)20-34(27-16-15-21(2)22(3)17-27)39(37,38)28-13-8-7-9-14-28/h7-18,23-24H,6,19-20H2,1-5H3,(H,32,36)/t23-,24-/m0/s1
InChIKeyJJZKOTCCJQCIBS-ZEQRLZLVSA-N
XLogP5.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112051
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125108572
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110353
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125110354
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107453
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211283
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226321
(2S)-2-[benzyl-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125078123
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125111118
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125069883
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107537
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125100793

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125103691) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is JJZKOTCCJQCIBS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H36BrN3O4S/c1-6-23(4)32-30(36)24(5)33(19-25-11-10-12-26(31)18-25)29(35)20-34(27-16-15-21(2)22(3)17-27)39(37,38)28-13-8-7-9-14-28/h7-18,23-24H,6,19-20H2,1-5H3,(H,32,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 614.61 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125103691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).