(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C29H34BrN3O4S — CID 100542457

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34BrN3O4S/c1-5-22(3)31-29(35)23(4)32(19-24-13-11-21(2)12-14-24)28(34)20-33(26-17-15-25(30)16-18-26)38(36,37)27-9-7-6-8-10-27/h6-18,22-23H,5,19-20H2,1-4H3,(H,31,35)/t22-,23-/m1/s1
InChIKeyBMCWTBDNZYDXMB-DHIUTWEWSA-N
MW600.58 g/mol
LogP5.28
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 100542457) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID100542457
Molecular FormulaC29H34BrN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.15
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34BrN3O4S/c1-5-22(3)31-29(35)23(4)32(19-24-13-11-21(2)12-14-24)28(34)20-33(26-17-15-25(30)16-18-26)38(36,37)27-9-7-6-8-10-27/h6-18,22-23H,5,19-20H2,1-4H3,(H,31,35)/t22-,23-/m1/s1
InChIKeyBMCWTBDNZYDXMB-DHIUTWEWSA-N
XLogP5.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107876
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125108554
2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226485
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110306
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125102242
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100516637
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226448
(2S)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068549
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125072216
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226461
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228783
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132756954

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 100542457) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is BMCWTBDNZYDXMB-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-5-22(3)31-29(35)23(4)32(19-24-13-11-21(2)12-14-24)28(34)20-33(26-17-15-25(30)16-18-26)38(36,37)27-9-7-6-8-10-27/h6-18,22-23H,5,19-20H2,1-4H3,(H,31,35)/t22-,23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 600.58 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 100542457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).