N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C35H45N3O5S — CID 125084016

About N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 125084016) has the molecular formula C35H45N3O5S and a molecular weight of 619.83 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• PubChem CID: 125084016
• Molecular Formula: C35H45N3O5S
• Molecular Weight: 619.83 g/mol
• Exact Mass: 619.31
• IUPAC Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
• SMILES: COc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C35H45N3O5S/c1-27-14-12-17-29(24-27)26-37(32(25-28-15-6-4-7-16-28)35(40)36-30-18-8-5-9-19-30)34(39)22-13-23-38(44(3,41)42)31-20-10-11-21-33(31)43-2/h4,6-7,10-12,14-17,20-21,24,30,32H,5,8-9,13,18-19,22-23,25-26H2,1-3H3,(H,36,40)/t32-/m1/s1
• InChIKey: QORVUIHCFYYYQO-JGCGQSQUSA-N
• XLogP: 5.64
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.83
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 125084016) is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is COc1ccccc1N(CCCC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O.

What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

The InChIKey is QORVUIHCFYYYQO-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H45N3O5S/c1-27-14-12-17-29(24-27)26-37(32(25-28-15-6-4-7-16-28)35(40)36-30-18-8-5-9-19-30)34(39)22-13-23-38(44(3,41)42)31-20-10-11-21-33(31)43-2/h4,6-7,10-12,14-17,20-21,24,30,32H,5,8-9,13,18-19,22-23,25-26H2,1-3H3,(H,36,40)/t32-/m1/s1.

What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 619.83 g/mol, XLogP of 5.64, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125084016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).