(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide

C37H41ClF2N4O4S — CID 144785918

About (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide

(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide (PubChem CID 144785918) has the molecular formula C37H41ClF2N4O4S and a molecular weight of 711.28 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide
• PubChem CID: 144785918
• Molecular Formula: C37H41ClF2N4O4S
• Molecular Weight: 711.28 g/mol
• Exact Mass: 710.25
• IUPAC Name: (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide
• SMILES: COc1ccc(S(=O)(=O)N2[C@@H](CCCc3c(F)cccc3NC(=O)[C@@H](N)[C@@H](Cc3ccc(F)cc3)c3ccc(Cl)cc3)CNC[C@@H]2C)cc1
• InChI: InChI=1S/C37H41ClF2N4O4S/c1-24-22-42-23-29(44(24)49(46,47)31-19-17-30(48-2)18-20-31)5-3-6-32-34(40)7-4-8-35(32)43-37(45)36(41)33(26-11-13-27(38)14-12-26)21-25-9-15-28(39)16-10-25/h4,7-20,24,29,33,36,42H,3,5-6,21-23,41H2,1-2H3,(H,43,45)/t24-,29-,33-,36-/m0/s1
• InChIKey: ULDCKSGPTCTFTL-PYSLMDEYSA-N
• XLogP: 6.29
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.28
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide?

The IUPAC name of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide (CID 144785918) is (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide.

What is the SMILES notation for (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide?

The canonical SMILES for (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide is COc1ccc(S(=O)(=O)N2[C@@H](CCCc3c(F)cccc3NC(=O)[C@@H](N)[C@@H](Cc3ccc(F)cc3)c3ccc(Cl)cc3)CNC[C@@H]2C)cc1.

What is the InChIKey of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide?

The InChIKey is ULDCKSGPTCTFTL-PYSLMDEYSA-N. The full InChI is InChI=1S/C37H41ClF2N4O4S/c1-24-22-42-23-29(44(24)49(46,47)31-19-17-30(48-2)18-20-31)5-3-6-32-34(40)7-4-8-35(32)43-37(45)36(41)33(26-11-13-27(38)14-12-26)21-25-9-15-28(39)16-10-25/h4,7-20,24,29,33,36,42H,3,5-6,21-23,41H2,1-2H3,(H,43,45)/t24-,29-,33-,36-/m0/s1.

What are the key properties of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide?

(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide has a molecular weight of 711.28 g/mol, XLogP of 6.29, 13 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-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide is sourced from PubChem (CID 144785918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).