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

C36H52N2O11 — CID 123720435

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

(2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(methoxycarbamoyloxy)-12-oxononadec-4-enoic acid (PubChem CID 123720435) has the molecular formula C36H52N2O11 and a molecular weight of 688.82 g/mol. Its IUPAC name is (2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(methoxycarbamoyloxy)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(methoxycarbamoyloxy)-12-oxononadec-4-enoic acid
• PubChem CID: 123720435
• Molecular Formula: C36H52N2O11
• Molecular Weight: 688.82 g/mol
• Exact Mass: 688.36
• IUPAC Name: (2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(methoxycarbamoyloxy)-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(OC(=O)NOC)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C36H52N2O11/c1-5-7-9-12-15-18-28(39)19-16-13-10-11-14-17-20-30(36(45,34(42)43)49-35(44)38-47-4)32(40)37-31(33(41)46-3)26-27-21-23-29(24-22-27)48-25-8-6-2/h17,20-24,30-31,45H,5,7,9-16,18-19,25-26H2,1-4H3,(H,37,40)(H,38,44)(H,42,43)/t30-,31+,36-/m1/s1
• InChIKey: USGYFQRBCZUVPH-JVKRNHJYSA-N
• XLogP: 4.79
• TPSA: 186.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.82
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(methoxycarbamoyloxy)-12-oxononadec-4-enoic acid (CID 123720435) is (2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(methoxycarbamoyloxy)-12-oxononadec-4-enoic acid.

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

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

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

The InChIKey is USGYFQRBCZUVPH-JVKRNHJYSA-N. The full InChI is InChI=1S/C36H52N2O11/c1-5-7-9-12-15-18-28(39)19-16-13-10-11-14-17-20-30(36(45,34(42)43)49-35(44)38-47-4)32(40)37-31(33(41)46-3)26-27-21-23-29(24-22-27)48-25-8-6-2/h17,20-24,30-31,45H,5,7,9-16,18-19,25-26H2,1-4H3,(H,37,40)(H,38,44)(H,42,43)/t30-,31+,36-/m1/s1.

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

(2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(methoxycarbamoyloxy)-12-oxononadec-4-enoic acid has a molecular weight of 688.82 g/mol, XLogP of 4.79, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(methoxycarbamoyloxy)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 123720435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).