2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C32H33ClN4O4S — CID 129196889

About 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 129196889) has the molecular formula C32H33ClN4O4S and a molecular weight of 605.16 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• PubChem CID: 129196889
• Molecular Formula: C32H33ClN4O4S
• Molecular Weight: 605.16 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• SMILES: Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)N[C@@H](CNS(C)(=O)=O)Cc4ccc(C#N)cc4)c3)o2)cc1
• InChI: InChI=1S/C32H33ClN4O4S/c1-21-4-10-25(11-5-21)22(2)35-20-28-13-15-31(41-28)26-12-14-30(33)29(17-26)32(38)37-27(19-36-42(3,39)40)16-23-6-8-24(18-34)9-7-23/h4-15,17,22,27,35-36H,16,19-20H2,1-3H3,(H,37,38)/t22-,27-/m1/s1
• InChIKey: BEGUSMIFPIXOOQ-AJTFRIOCSA-N
• XLogP: 5.52
• TPSA: 124.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.16
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 129196889) is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)N[C@@H](CNS(C)(=O)=O)Cc4ccc(C#N)cc4)c3)o2)cc1.

What is the InChIKey of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The InChIKey is BEGUSMIFPIXOOQ-AJTFRIOCSA-N. The full InChI is InChI=1S/C32H33ClN4O4S/c1-21-4-10-25(11-5-21)22(2)35-20-28-13-15-31(41-28)26-12-14-30(33)29(17-26)32(38)37-27(19-36-42(3,39)40)16-23-6-8-24(18-34)9-7-23/h4-15,17,22,27,35-36H,16,19-20H2,1-3H3,(H,37,38)/t22-,27-/m1/s1.

What are the key properties of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 605.16 g/mol, XLogP of 5.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 129196889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).