(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C31H38BrN3O5S — CID 125109409

About (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125109409) has the molecular formula C31H38BrN3O5S and a molecular weight of 644.63 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 125109409
• Molecular Formula: C31H38BrN3O5S
• Molecular Weight: 644.63 g/mol
• Exact Mass: 643.17
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H38BrN3O5S/c1-7-23(4)33-31(37)24(5)34(19-25-9-8-10-26(32)18-25)30(36)20-35(28-17-22(3)13-16-29(28)40-6)41(38,39)27-14-11-21(2)12-15-27/h8-18,23-24H,7,19-20H2,1-6H3,(H,33,37)/t23-,24+/m1/s1
• InChIKey: RFGXKDNMOUSQAS-RPWUZVMVSA-N
• XLogP: 5.60
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125109409) is (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

The InChIKey is RFGXKDNMOUSQAS-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H38BrN3O5S/c1-7-23(4)33-31(37)24(5)34(19-25-9-8-10-26(32)18-25)30(36)20-35(28-17-22(3)13-16-29(28)40-6)41(38,39)27-14-11-21(2)12-15-27/h8-18,23-24H,7,19-20H2,1-6H3,(H,33,37)/t23-,24+/m1/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 644.63 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125109409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).