(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C30H37N3O6S — CID 100656580

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100656580) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100656580
• Molecular Formula: C30H37N3O6S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.24
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC
• InChI: InChI=1S/C30H37N3O6S/c1-21(2)31-30(35)23(4)32(19-24-12-10-11-22(3)17-24)29(34)20-33(40(36,37)26-13-8-7-9-14-26)25-15-16-27(38-5)28(18-25)39-6/h7-18,21,23H,19-20H2,1-6H3,(H,31,35)/t23-/m0/s1
• InChIKey: PFFIIMJLIYXONU-QHCPKHFHSA-N
• XLogP: 4.15
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100656580) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1OC.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is PFFIIMJLIYXONU-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-21(2)31-30(35)23(4)32(19-24-12-10-11-22(3)17-24)29(34)20-33(40(36,37)26-13-8-7-9-14-26)25-15-16-27(38-5)28(18-25)39-6/h7-18,21,23H,19-20H2,1-6H3,(H,31,35)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 567.71 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100656580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).