(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide

C32H40Cl2N4O4S — CID 125098783

About (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 125098783) has the molecular formula C32H40Cl2N4O4S and a molecular weight of 647.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125098783
• Molecular Formula: C32H40Cl2N4O4S
• Molecular Weight: 647.67 g/mol
• Exact Mass: 646.21
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C32H40Cl2N4O4S/c1-7-24(4)35-32(40)30(18-25-11-9-8-10-12-25)37(20-26-15-16-27(33)19-28(26)34)31(39)21-38(43(41,42)36(5)6)29-17-22(2)13-14-23(29)3/h8-17,19,24,30H,7,18,20-21H2,1-6H3,(H,35,40)/t24-,30-/m0/s1
• InChIKey: FWNQWVMVOWKAKY-NGQVCNFZSA-N
• XLogP: 5.78
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.67
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide (CID 125098783) is (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is FWNQWVMVOWKAKY-NGQVCNFZSA-N. The full InChI is InChI=1S/C32H40Cl2N4O4S/c1-7-24(4)35-32(40)30(18-25-11-9-8-10-12-25)37(20-26-15-16-27(33)19-28(26)34)31(39)21-38(43(41,42)36(5)6)29-17-22(2)13-14-23(29)3/h8-17,19,24,30H,7,18,20-21H2,1-6H3,(H,35,40)/t24-,30-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 647.67 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125098783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).