(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid

C36H56F4N2O6 — CID 154301595

About (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid

(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid (PubChem CID 154301595) has the molecular formula C36H56F4N2O6 and a molecular weight of 688.84 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid
• PubChem CID: 154301595
• Molecular Formula: C36H56F4N2O6
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.41
• IUPAC Name: (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid
• SMILES: CCCCCCCC(F)(F)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)NC)[C@@](O)(CC(F)F)C(=O)O
• InChI: InChI=1S/C36H56F4N2O6/c1-4-6-8-12-15-22-35(39,40)23-16-13-10-9-11-14-17-29(36(47,34(45)46)26-31(37)38)32(43)42-30(33(44)41-3)25-27-18-20-28(21-19-27)48-24-7-5-2/h14,17-21,29-31,47H,4-13,15-16,22-26H2,1-3H3,(H,41,44)(H,42,43)(H,45,46)/t29-,30+,36+/m1/s1
• InChIKey: BEPOZXNCBSYVDD-ZMAZKXACSA-N
• XLogP: 7.62
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid?

The IUPAC name of (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid (CID 154301595) is (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid.

What is the SMILES notation for (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid?

The canonical SMILES for (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid is CCCCCCCC(F)(F)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)NC)[C@@](O)(CC(F)F)C(=O)O.

What is the InChIKey of (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid?

The InChIKey is BEPOZXNCBSYVDD-ZMAZKXACSA-N. The full InChI is InChI=1S/C36H56F4N2O6/c1-4-6-8-12-15-22-35(39,40)23-16-13-10-9-11-14-17-29(36(47,34(45)46)26-31(37)38)32(43)42-30(33(44)41-3)25-27-18-20-28(21-19-27)48-24-7-5-2/h14,17-21,29-31,47H,4-13,15-16,22-26H2,1-3H3,(H,41,44)(H,42,43)(H,45,46)/t29-,30+,36+/m1/s1.

What are the key properties of (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid?

(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid has a molecular weight of 688.84 g/mol, XLogP of 7.62, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-12,12-difluoro-2-hydroxynonadec-4-enoic acid is sourced from PubChem (CID 154301595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).