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

C31H36ClF2N3O4S — CID 125100144

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

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (PubChem CID 125100144) has the molecular formula C31H36ClF2N3O4S and a molecular weight of 620.16 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-(3,4-difluoro-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-(3,4-difluoro-N-methylsulfonylanilino)butanamide
• PubChem CID: 125100144
• Molecular Formula: C31H36ClF2N3O4S
• Molecular Weight: 620.16 g/mol
• Exact Mass: 619.21
• IUPAC Name: N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C31H36ClF2N3O4S/c1-4-22(2)35-31(39)29(19-23-10-6-5-7-11-23)36(21-24-12-8-13-25(32)18-24)30(38)14-9-17-37(42(3,40)41)26-15-16-27(33)28(34)20-26/h5-8,10-13,15-16,18,20,22,29H,4,9,14,17,19,21H2,1-3H3,(H,35,39)/t22-,29-/m0/s1
• InChIKey: GXQDGXBLVPISLD-ZTOMLWHTSA-N
• XLogP: 5.72
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.16
LogP ≤ 5	5.72
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-(3,4-difluoro-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-(3,4-difluoro-N-methylsulfonylanilino)butanamide (CID 125100144) is N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-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-(3,4-difluoro-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-(3,4-difluoro-N-methylsulfonylanilino)butanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1ccc(F)c(F)c1)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-(3,4-difluoro-N-methylsulfonylanilino)butanamide?

The InChIKey is GXQDGXBLVPISLD-ZTOMLWHTSA-N. The full InChI is InChI=1S/C31H36ClF2N3O4S/c1-4-22(2)35-31(39)29(19-23-10-6-5-7-11-23)36(21-24-12-8-13-25(32)18-24)30(38)14-9-17-37(42(3,40)41)26-15-16-27(33)28(34)20-26/h5-8,10-13,15-16,18,20,22,29H,4,9,14,17,19,21H2,1-3H3,(H,35,39)/t22-,29-/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-(3,4-difluoro-N-methylsulfonylanilino)butanamide?

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 620.16 g/mol, XLogP of 5.72, 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-(3,4-difluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125100144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).