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

C36H56F2N2O7 — CID 154334407

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

(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid (PubChem CID 154334407) has the molecular formula C36H56F2N2O7 and a molecular weight of 666.85 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-2-hydroxy-12-oxononadec-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)-2-hydroxy-12-oxononadec-4-enoic acid
• PubChem CID: 154334407
• Molecular Formula: C36H56F2N2O7
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.41
• IUPAC Name: (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
• SMILES: CCCCCCCC(=O)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/C36H56F2N2O7/c1-4-6-8-11-14-17-28(41)18-15-12-9-10-13-16-19-30(36(46,35(44)45)26-32(37)38)33(42)40-31(34(43)39-3)25-27-20-22-29(23-21-27)47-24-7-5-2/h16,19-23,30-32,46H,4-15,17-18,24-26H2,1-3H3,(H,39,43)(H,40,42)(H,44,45)/t30-,31+,36+/m1/s1
• InChIKey: HOHLNPSYKZKUQB-IJXWMGFQSA-N
• XLogP: 6.55
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-2-hydroxy-12-oxononadec-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)-2-hydroxy-12-oxononadec-4-enoic acid (CID 154334407) is (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-2-hydroxy-12-oxononadec-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)-2-hydroxy-12-oxononadec-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)-2-hydroxy-12-oxononadec-4-enoic acid is CCCCCCCC(=O)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)-2-hydroxy-12-oxononadec-4-enoic acid?

The InChIKey is HOHLNPSYKZKUQB-IJXWMGFQSA-N. The full InChI is InChI=1S/C36H56F2N2O7/c1-4-6-8-11-14-17-28(41)18-15-12-9-10-13-16-19-30(36(46,35(44)45)26-32(37)38)33(42)40-31(34(43)39-3)25-27-20-22-29(23-21-27)47-24-7-5-2/h16,19-23,30-32,46H,4-15,17-18,24-26H2,1-3H3,(H,39,43)(H,40,42)(H,44,45)/t30-,31+,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)-2-hydroxy-12-oxononadec-4-enoic acid?

(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid has a molecular weight of 666.85 g/mol, XLogP of 6.55, 27 rotatable bonds, 4 hydrogen bond donors, and 6 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)-2-hydroxy-12-oxononadec-4-enoic acid is sourced from PubChem (CID 154334407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).