(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C37H43N3O6S — CID 100707587

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100707587) has the molecular formula C37H43N3O6S and a molecular weight of 657.83 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100707587
• Molecular Formula: C37H43N3O6S
• Molecular Weight: 657.83 g/mol
• Exact Mass: 657.29
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C37H43N3O6S/c1-5-6-22-38-37(42)34(25-29-14-9-7-10-15-29)39(26-30-16-13-17-31(24-30)45-3)36(41)27-40(33-23-28(2)20-21-35(33)46-4)47(43,44)32-18-11-8-12-19-32/h7-21,23-24,34H,5-6,22,25-27H2,1-4H3,(H,38,42)/t34-/m0/s1
• InChIKey: NBDZQXJYLGWAIK-UMSFTDKQSA-N
• XLogP: 5.76
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.83
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100707587) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is NBDZQXJYLGWAIK-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H43N3O6S/c1-5-6-22-38-37(42)34(25-29-14-9-7-10-15-29)39(26-30-16-13-17-31(24-30)45-3)36(41)27-40(33-23-28(2)20-21-35(33)46-4)47(43,44)32-18-11-8-12-19-32/h7-21,23-24,34H,5-6,22,25-27H2,1-4H3,(H,38,42)/t34-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 657.83 g/mol, XLogP of 5.76, 16 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)-2-methoxy-5-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100707587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).