(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid

C40H58N2O9 — CID 90060399

About (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid (PubChem CID 90060399) has the molecular formula C40H58N2O9 and a molecular weight of 710.91 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid
• PubChem CID: 90060399
• Molecular Formula: C40H58N2O9
• Molecular Weight: 710.91 g/mol
• Exact Mass: 710.41
• IUPAC Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)N2CCCC2)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C40H58N2O9/c1-4-6-8-11-14-19-32(43)20-15-12-9-10-13-16-21-34(40(49,39(47)48)30-36(44)42-26-17-18-27-42)37(45)41-35(38(46)50-3)29-31-22-24-33(25-23-31)51-28-7-5-2/h16,21-25,34-35,49H,4,6,8-15,17-20,26-30H2,1-3H3,(H,41,45)(H,47,48)/b21-16+/t34-,35+,40+/m1/s1
• InChIKey: GHKJYYCXTFTDFJ-CJUFZDOVSA-N
• XLogP: 5.56
• TPSA: 159.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.91
LogP ≤ 5	5.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid (CID 90060399) is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)N2CCCC2)C(=O)O)C(=O)OC)cc1.

What is the InChIKey of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid?

The InChIKey is GHKJYYCXTFTDFJ-CJUFZDOVSA-N. The full InChI is InChI=1S/C40H58N2O9/c1-4-6-8-11-14-19-32(43)20-15-12-9-10-13-16-21-34(40(49,39(47)48)30-36(44)42-26-17-18-27-42)37(45)41-35(38(46)50-3)29-31-22-24-33(25-23-31)51-28-7-5-2/h16,21-25,34-35,49H,4,6,8-15,17-20,26-30H2,1-3H3,(H,41,45)(H,47,48)/b21-16+/t34-,35+,40+/m1/s1.

What are the key properties of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid?

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid has a molecular weight of 710.91 g/mol, XLogP of 5.56, 25 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-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)nonadec-4-enoic acid is sourced from PubChem (CID 90060399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).