(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

C38H59F2N2O8- — CID 154438860

About (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (PubChem CID 154438860) has the molecular formula C38H59F2N2O8- and a molecular weight of 709.89 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• PubChem CID: 154438860
• Molecular Formula: C38H59F2N2O8-
• Molecular Weight: 709.89 g/mol
• Exact Mass: 709.42
• IUPAC Name: (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• SMILES: CCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc2ccc(OCCCC)cc2)C(=O)NC)[C@@](O)(CC(F)F)C(=O)[O-])OCCO1
• InChI: InChI=1S/C38H60F2N2O8/c1-4-6-8-12-15-22-37(49-25-26-50-37)23-16-13-10-9-11-14-17-31(38(47,36(45)46)28-33(39)40)34(43)42-32(35(44)41-3)27-29-18-20-30(21-19-29)48-24-7-5-2/h14,17-21,31-33,47H,4-13,15-16,22-28H2,1-3H3,(H,41,44)(H,42,43)(H,45,46)/p-1/b17-14+/t31-,32+,38+/m1/s1
• InChIKey: YYKMKQRPSNHPMJ-GTOVMNANSA-M
• XLogP: 5.39
• TPSA: 146.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.89
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (CID 154438860) is (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

What is the SMILES notation for (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is CCCCCCCC1(CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc2ccc(OCCCC)cc2)C(=O)NC)[C@@](O)(CC(F)F)C(=O)[O-])OCCO1.

What is the InChIKey of (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The InChIKey is YYKMKQRPSNHPMJ-GTOVMNANSA-M. The full InChI is InChI=1S/C38H60F2N2O8/c1-4-6-8-12-15-22-37(49-25-26-50-37)23-16-13-10-9-11-14-17-31(38(47,36(45)46)28-33(39)40)34(43)42-32(35(44)41-3)27-29-18-20-30(21-19-29)48-24-7-5-2/h14,17-21,31-33,47H,4-13,15-16,22-28H2,1-3H3,(H,41,44)(H,42,43)(H,45,46)/p-1/b17-14+/t31-,32+,38+/m1/s1.

What are the key properties of (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate has a molecular weight of 709.89 g/mol, XLogP of 5.39, 27 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is sourced from PubChem (CID 154438860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).