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

C36H50N2O8 — CID 123923551

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

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid (PubChem CID 123923551) has the molecular formula C36H50N2O8 and a molecular weight of 638.80 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid
• PubChem CID: 123923551
• Molecular Formula: C36H50N2O8
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.36
• IUPAC Name: (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC#N)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C36H50N2O8/c1-4-6-8-11-14-17-29(39)18-15-12-9-10-13-16-19-31(36(44,24-25-37)35(42)43)33(40)38-32(34(41)45-3)27-28-20-22-30(23-21-28)46-26-7-5-2/h16,19-23,31-32,44H,4,6,8-15,17-18,24,26-27H2,1-3H3,(H,38,40)(H,42,43)/t31-,32+,36+/m1/s1
• InChIKey: KENRIUOJGBKBRS-QCNZEISBSA-N
• XLogP: 5.46
• TPSA: 163.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	5.46
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 (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid?

The IUPAC name of (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid (CID 123923551) is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid.

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

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

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

The InChIKey is KENRIUOJGBKBRS-QCNZEISBSA-N. The full InChI is InChI=1S/C36H50N2O8/c1-4-6-8-11-14-17-29(39)18-15-12-9-10-13-16-19-31(36(44,24-25-37)35(42)43)33(40)38-32(34(41)45-3)27-28-20-22-30(23-21-28)46-26-7-5-2/h16,19-23,31-32,44H,4,6,8-15,17-18,24,26-27H2,1-3H3,(H,38,40)(H,42,43)/t31-,32+,36+/m1/s1.

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

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid has a molecular weight of 638.80 g/mol, XLogP of 5.46, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(cyanomethyl)-2-hydroxy-12-oxononadec-4-enoic acid is sourced from PubChem (CID 123923551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).