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

C38H56N2O9 — CID 123425904

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

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid (PubChem CID 123425904) has the molecular formula C38H56N2O9 and a molecular weight of 684.87 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-(dimethylamino)-2-oxoethyl]-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-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid
• PubChem CID: 123425904
• Molecular Formula: C38H56N2O9
• Molecular Weight: 684.87 g/mol
• Exact Mass: 684.40
• IUPAC Name: (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)N(C)C)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C38H56N2O9/c1-6-8-10-13-16-19-30(41)20-17-14-11-12-15-18-21-32(38(47,37(45)46)28-34(42)40(3)4)35(43)39-33(36(44)48-5)27-29-22-24-31(25-23-29)49-26-9-7-2/h18,21-25,32-33,47H,6,8,10-17,19-20,26-28H2,1-5H3,(H,39,43)(H,45,46)/t32-,33+,38+/m1/s1
• InChIKey: OQWFOZVTSTXPTE-GQNZDDNNSA-N
• XLogP: 5.03
• TPSA: 159.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.87
LogP ≤ 5	5.03
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-[2-(dimethylamino)-2-oxoethyl]-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-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid (CID 123425904) is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-(dimethylamino)-2-oxoethyl]-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-[2-(dimethylamino)-2-oxoethyl]-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-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)N(C)C)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-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The InChIKey is OQWFOZVTSTXPTE-GQNZDDNNSA-N. The full InChI is InChI=1S/C38H56N2O9/c1-6-8-10-13-16-19-30(41)20-17-14-11-12-15-18-21-32(38(47,37(45)46)28-34(42)40(3)4)35(43)39-33(36(44)48-5)27-29-22-24-31(25-23-29)49-26-9-7-2/h18,21-25,32-33,47H,6,8,10-17,19-20,26-28H2,1-5H3,(H,39,43)(H,45,46)/t32-,33+,38+/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-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid?

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid has a molecular weight of 684.87 g/mol, XLogP of 5.03, 25 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-[2-(dimethylamino)-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid is sourced from PubChem (CID 123425904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).