(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C35H36Cl3N3O4S — CID 125097587

About (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125097587) has the molecular formula C35H36Cl3N3O4S and a molecular weight of 701.12 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125097587
• Molecular Formula: C35H36Cl3N3O4S
• Molecular Weight: 701.12 g/mol
• Exact Mass: 699.15
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H36Cl3N3O4S/c1-4-25(3)39-35(43)32(21-26-10-6-5-7-11-26)40(22-27-12-8-13-28(36)20-27)33(42)23-41(31-15-9-14-30(37)34(31)38)46(44,45)29-18-16-24(2)17-19-29/h5-20,25,32H,4,21-23H2,1-3H3,(H,39,43)/t25-,32+/m1/s1
• InChIKey: DZZOWBZQZZDRDL-GOXGLGGOSA-N
• XLogP: 7.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.12
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125097587) is (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is DZZOWBZQZZDRDL-GOXGLGGOSA-N. The full InChI is InChI=1S/C35H36Cl3N3O4S/c1-4-25(3)39-35(43)32(21-26-10-6-5-7-11-26)40(22-27-12-8-13-28(36)20-27)33(42)23-41(31-15-9-14-30(37)34(31)38)46(44,45)29-18-16-24(2)17-19-29/h5-20,25,32H,4,21-23H2,1-3H3,(H,39,43)/t25-,32+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 701.12 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125097587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).