N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

C33H39F2N3O5S — CID 125092957

About N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 125092957) has the molecular formula C33H39F2N3O5S and a molecular weight of 627.75 g/mol. Its IUPAC name is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• PubChem CID: 125092957
• Molecular Formula: C33H39F2N3O5S
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.26
• IUPAC Name: N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C33H39F2N3O5S/c1-43-28-15-8-12-25(20-28)23-37(31(21-24-10-4-3-5-11-24)33(40)36-26-13-6-7-14-26)32(39)16-9-19-38(44(2,41)42)27-17-18-29(34)30(35)22-27/h3-5,8,10-12,15,17-18,20,22,26,31H,6-7,9,13-14,16,19,21,23H2,1-2H3,(H,36,40)/t31-/m1/s1
• InChIKey: KVRZDZWYHYEDKQ-WJOKGBTCSA-N
• XLogP: 5.22
• 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	627.75
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide (CID 125092957) is N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The canonical SMILES for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CN(C(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1.

What is the InChIKey of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

The InChIKey is KVRZDZWYHYEDKQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H39F2N3O5S/c1-43-28-15-8-12-25(20-28)23-37(31(21-24-10-4-3-5-11-24)33(40)36-26-13-6-7-14-26)32(39)16-9-19-38(44(2,41)42)27-17-18-29(34)30(35)22-27/h3-5,8,10-12,15,17-18,20,22,26,31H,6-7,9,13-14,16,19,21,23H2,1-2H3,(H,36,40)/t31-/m1/s1.

What are the key properties of N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide?

N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 627.75 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125092957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).