disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate

C38H54N2Na2O9 — CID 140681691

About disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate

disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate (PubChem CID 140681691) has the molecular formula C38H54N2Na2O9 and a molecular weight of 728.84 g/mol. Its IUPAC name is disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate.

Molecular Properties

• Compound Name: disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate
• PubChem CID: 140681691
• Molecular Formula: C38H54N2Na2O9
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.36
• IUPAC Name: disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@H](CC(=O)NCCOC)C(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+]
• InChI: InChI=1S/C38H56N2O9.2Na/c1-4-6-8-11-14-17-30(41)18-15-12-9-10-13-16-19-32(33(37(44)45)28-35(42)39-24-26-48-3)36(43)40-34(38(46)47)27-29-20-22-31(23-21-29)49-25-7-5-2;;/h16,19-23,32-34H,4,6,8-15,17-18,24-28H2,1-3H3,(H,39,42)(H,40,43)(H,44,45)(H,46,47);;/q;2*+1/p-2/b19-16+;;/t32-,33+,34-;;/m0../s1
• InChIKey: HCDJTDZZXCKJGS-LVIZPPAASA-L
• XLogP: -3.16
• TPSA: 173.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate?

The IUPAC name of disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate (CID 140681691) is disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate.

What is the SMILES notation for disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate?

The canonical SMILES for disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@H](CC(=O)NCCOC)C(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+].

What is the InChIKey of disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate?

The InChIKey is HCDJTDZZXCKJGS-LVIZPPAASA-L. The full InChI is InChI=1S/C38H56N2O9.2Na/c1-4-6-8-11-14-17-30(41)18-15-12-9-10-13-16-19-32(33(37(44)45)28-35(42)39-24-26-48-3)36(43)40-34(38(46)47)27-29-20-22-31(23-21-29)49-25-7-5-2;;/h16,19-23,32-34H,4,6,8-15,17-18,24-28H2,1-3H3,(H,39,42)(H,40,43)(H,44,45)(H,46,47);;/q;2*+1/p-2/b19-16+;;/t32-,33+,34-;;/m0../s1.

What are the key properties of disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate?

disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate has a molecular weight of 728.84 g/mol, XLogP of -3.16, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(E,2R,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxylatoethyl]carbamoyl]-2-[2-(2-methoxyethylamino)-2-oxoethyl]-12-oxononadec-4-enoate is sourced from PubChem (CID 140681691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).