(2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H37Cl2N3O4S — CID 100740938

About (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100740938) has the molecular formula C35H37Cl2N3O4S and a molecular weight of 666.67 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 100740938
• Molecular Formula: C35H37Cl2N3O4S
• Molecular Weight: 666.67 g/mol
• Exact Mass: 665.19
• IUPAC Name: (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C35H37Cl2N3O4S/c1-25(2)22-38-35(42)33(20-27-10-6-4-7-11-27)39(23-28-12-8-5-9-13-28)34(41)24-40(29-16-19-31(36)32(37)21-29)45(43,44)30-17-14-26(3)15-18-30/h4-19,21,25,33H,20,22-24H2,1-3H3,(H,38,42)/t33-/m0/s1
• InChIKey: XFQLQZODCURFKL-XIFFEERXSA-N
• XLogP: 6.91
• 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	666.67
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100740938) is (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is XFQLQZODCURFKL-XIFFEERXSA-N. The full InChI is InChI=1S/C35H37Cl2N3O4S/c1-25(2)22-38-35(42)33(20-27-10-6-4-7-11-27)39(23-28-12-8-5-9-13-28)34(41)24-40(29-16-19-31(36)32(37)21-29)45(43,44)30-17-14-26(3)15-18-30/h4-19,21,25,33H,20,22-24H2,1-3H3,(H,38,42)/t33-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 666.67 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100740938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).