(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C37H43N3O4S — CID 100746206

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100746206) has the molecular formula C37H43N3O4S and a molecular weight of 625.84 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 100746206
• Molecular Formula: C37H43N3O4S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.30
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C37H43N3O4S/c1-27(2)24-38-37(42)35(23-31-14-8-6-9-15-31)39(25-32-16-12-13-28(3)21-32)36(41)26-40(33-20-19-29(4)30(5)22-33)45(43,44)34-17-10-7-11-18-34/h6-22,27,35H,23-26H2,1-5H3,(H,38,42)/t35-/m0/s1
• InChIKey: QBPQEWFDUPTQAL-DHUJRADRSA-N
• XLogP: 6.22
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100746206) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is QBPQEWFDUPTQAL-DHUJRADRSA-N. The full InChI is InChI=1S/C37H43N3O4S/c1-27(2)24-38-37(42)35(23-31-14-8-6-9-15-31)39(25-32-16-12-13-28(3)21-32)36(41)26-40(33-20-19-29(4)30(5)22-33)45(43,44)34-17-10-7-11-18-34/h6-22,27,35H,23-26H2,1-5H3,(H,38,42)/t35-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 625.84 g/mol, XLogP of 6.22, 13 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-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100746206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).