(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

C32H32F4N4O4S — CID 121377741

About (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 121377741) has the molecular formula C32H32F4N4O4S and a molecular weight of 644.69 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
• PubChem CID: 121377741
• Molecular Formula: C32H32F4N4O4S
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.21
• IUPAC Name: (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCNCC2CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)o1
• InChI: InChI=1S/C32H32F4N4O4S/c1-19-5-12-29(44-19)45(42,43)40-14-13-38-18-25(40)10-11-26-27(36)3-2-4-28(26)39-32(41)31(37)30(20-6-8-22(33)9-7-20)21-15-23(34)17-24(35)16-21/h2-9,12,15-17,25,30-31,38H,10-11,13-14,18,37H2,1H3,(H,39,41)/t25?,30-,31-/m0/s1
• InChIKey: PVJQCDWEGITOGS-XZYIFBDUSA-N
• XLogP: 4.84
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The IUPAC name of (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (CID 121377741) is (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

What is the SMILES notation for (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The canonical SMILES for (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is Cc1ccc(S(=O)(=O)N2CCNCC2CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(F)cc2)c2cc(F)cc(F)c2)o1.

What is the InChIKey of (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

The InChIKey is PVJQCDWEGITOGS-XZYIFBDUSA-N. The full InChI is InChI=1S/C32H32F4N4O4S/c1-19-5-12-29(44-19)45(42,43)40-14-13-38-18-25(40)10-11-26-27(36)3-2-4-28(26)39-32(41)31(37)30(20-6-8-22(33)9-7-20)21-15-23(34)17-24(35)16-21/h2-9,12,15-17,25,30-31,38H,10-11,13-14,18,37H2,1H3,(H,39,41)/t25?,30-,31-/m0/s1.

What are the key properties of (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?

(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 644.69 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 121377741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).