(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C32H40BrN3O6S — CID 125112910

About (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125112910) has the molecular formula C32H40BrN3O6S and a molecular weight of 674.66 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 125112910
• Molecular Formula: C32H40BrN3O6S
• Molecular Weight: 674.66 g/mol
• Exact Mass: 673.18
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H40BrN3O6S/c1-8-23(4)34-32(38)24(5)35(19-25-9-11-26(33)12-10-25)31(37)20-36(27-16-21(2)15-22(3)17-27)43(39,40)28-13-14-29(41-6)30(18-28)42-7/h9-18,23-24H,8,19-20H2,1-7H3,(H,34,38)/t23-,24+/m1/s1
• InChIKey: ZTFGELFVRNRZPZ-RPWUZVMVSA-N
• XLogP: 5.61
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125112910) is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The InChIKey is ZTFGELFVRNRZPZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C32H40BrN3O6S/c1-8-23(4)34-32(38)24(5)35(19-25-9-11-26(33)12-10-25)31(37)20-36(27-16-21(2)15-22(3)17-27)43(39,40)28-13-14-29(41-6)30(18-28)42-7/h9-18,23-24H,8,19-20H2,1-7H3,(H,34,38)/t23-,24+/m1/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 674.66 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125112910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).