N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

C32H40ClN3O4S — CID 125111106

About N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 125111106) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
• PubChem CID: 125111106
• Molecular Formula: C32H40ClN3O4S
• Molecular Weight: 598.21 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C32H40ClN3O4S/c1-5-25(3)34-32(38)30(22-26-11-7-6-8-12-26)35(23-27-13-9-14-28(33)21-27)31(37)15-10-20-36(41(4,39)40)29-18-16-24(2)17-19-29/h6-9,11-14,16-19,21,25,30H,5,10,15,20,22-23H2,1-4H3,(H,34,38)/t25-,30-/m0/s1
• InChIKey: VYVKCFAOHQIWAB-QCDSWUKFSA-N
• XLogP: 5.75
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.21
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide (CID 125111106) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?

The InChIKey is VYVKCFAOHQIWAB-QCDSWUKFSA-N. The full InChI is InChI=1S/C32H40ClN3O4S/c1-5-25(3)34-32(38)30(22-26-11-7-6-8-12-26)35(23-27-13-9-14-28(33)21-27)31(37)15-10-20-36(41(4,39)40)29-18-16-24(2)17-19-29/h6-9,11-14,16-19,21,25,30H,5,10,15,20,22-23H2,1-4H3,(H,34,38)/t25-,30-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide?

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 598.21 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125111106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).