(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid

C36H52N2O9 — CID 118157845

About (E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid

(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid (PubChem CID 118157845) has the molecular formula C36H52N2O9 and a molecular weight of 656.82 g/mol. Its IUPAC name is (E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
• PubChem CID: 118157845
• Molecular Formula: C36H52N2O9
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.37
• IUPAC Name: (E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(N)=O)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C36H52N2O9/c1-4-6-8-11-14-17-28(39)18-15-12-9-10-13-16-19-30(36(45,35(43)44)26-32(37)40)33(41)38-31(34(42)46-3)25-27-20-22-29(23-21-27)47-24-7-5-2/h16,19-23,30-31,45H,4,6,8-15,17-18,24-26H2,1-3H3,(H2,37,40)(H,38,41)(H,43,44)/b19-16+/t30-,31+,36+/m1/s1
• InChIKey: IFWWNZDLKNKLCU-LOQQGKBVSA-N
• XLogP: 4.42
• TPSA: 182.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
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)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid (CID 118157845) is (E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid.

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

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

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

The InChIKey is IFWWNZDLKNKLCU-LOQQGKBVSA-N. The full InChI is InChI=1S/C36H52N2O9/c1-4-6-8-11-14-17-28(39)18-15-12-9-10-13-16-19-30(36(45,35(43)44)26-32(37)40)33(41)38-31(34(42)46-3)25-27-20-22-29(23-21-27)47-24-7-5-2/h16,19-23,30-31,45H,4,6,8-15,17-18,24-26H2,1-3H3,(H2,37,40)(H,38,41)(H,43,44)/b19-16+/t30-,31+,36+/m1/s1.

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

(E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid has a molecular weight of 656.82 g/mol, XLogP of 4.42, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid is sourced from PubChem (CID 118157845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).