(2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C38H45N3O6S2 — CID 100710612

About (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100710612) has the molecular formula C38H45N3O6S2 and a molecular weight of 703.93 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 100710612
• Molecular Formula: C38H45N3O6S2
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.27
• IUPAC Name: (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1
• InChI: InChI=1S/C38H45N3O6S2/c1-5-7-24-39-38(43)35(26-29-14-9-8-10-15-29)40(27-30-16-13-17-31(25-30)46-3)37(42)28-41(34-18-11-12-19-36(34)47-6-2)49(44,45)33-22-20-32(48-4)21-23-33/h8-23,25,35H,5-7,24,26-28H2,1-4H3,(H,39,43)/t35-/m0/s1
• InChIKey: YMQMRARPQWGKTG-DHUJRADRSA-N
• XLogP: 6.57
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 100710612) is (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1.

What is the InChIKey of (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is YMQMRARPQWGKTG-DHUJRADRSA-N. The full InChI is InChI=1S/C38H45N3O6S2/c1-5-7-24-39-38(43)35(26-29-14-9-8-10-15-29)40(27-30-16-13-17-31(25-30)46-3)37(42)28-41(34-18-11-12-19-36(34)47-6-2)49(44,45)33-22-20-32(48-4)21-23-33/h8-23,25,35H,5-7,24,26-28H2,1-4H3,(H,39,43)/t35-/m0/s1.

What are the key properties of (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 703.93 g/mol, XLogP of 6.57, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100710612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).