(2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid

C40H60N2O10 — CID 123221653

About (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid

(2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid (PubChem CID 123221653) has the molecular formula C40H60N2O10 and a molecular weight of 728.92 g/mol. Its IUPAC name is (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
• PubChem CID: 123221653
• Molecular Formula: C40H60N2O10
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.42
• IUPAC Name: (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-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)OCCCCCN)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C40H60N2O10/c1-3-5-7-10-14-19-32(43)20-15-11-8-9-12-16-21-34(40(50,39(48)49)30-36(44)52-28-18-13-17-26-41)37(45)42-35(38(46)47)29-31-22-24-33(25-23-31)51-27-6-4-2/h16,21-25,34-35,50H,3,5,7-15,17-20,26-30,41H2,1-2H3,(H,42,45)(H,46,47)(H,48,49)/t34-,35+,40+/m1/s1
• InChIKey: YNHONZTYJNVXNX-YXQOSMAKSA-N
• XLogP: 5.52
• TPSA: 202.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
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 (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The IUPAC name of (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid (CID 123221653) is (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid.

What is the SMILES notation for (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The canonical SMILES for (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-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)OCCCCCN)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The InChIKey is YNHONZTYJNVXNX-YXQOSMAKSA-N. The full InChI is InChI=1S/C40H60N2O10/c1-3-5-7-10-14-19-32(43)20-15-11-8-9-12-16-21-34(40(50,39(48)49)30-36(44)52-28-18-13-17-26-41)37(45)42-35(38(46)47)29-31-22-24-33(25-23-31)51-27-6-4-2/h16,21-25,34-35,50H,3,5,7-15,17-20,26-30,41H2,1-2H3,(H,42,45)(H,46,47)(H,48,49)/t34-,35+,40+/m1/s1.

What are the key properties of (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid?

(2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid has a molecular weight of 728.92 g/mol, XLogP of 5.52, 30 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[2-(5-aminopentoxy)-2-oxoethyl]-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid is sourced from PubChem (CID 123221653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).