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

C40H62N2O9 — CID 154301770

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

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (PubChem CID 154301770) has the molecular formula C40H62N2O9 and a molecular weight of 714.94 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• PubChem CID: 154301770
• Molecular Formula: C40H62N2O9
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.45
• IUPAC Name: (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CCOC)C(=O)O)C(=O)NCCCOC)cc1
• InChI: InChI=1S/C40H62N2O9/c1-5-7-9-12-15-19-33(43)20-16-13-10-11-14-17-21-35(40(48,39(46)47)26-30-50-4)37(44)42-36(38(45)41-27-18-28-49-3)31-32-22-24-34(25-23-32)51-29-8-6-2/h17,21-25,35-36,48H,5,7,9-16,18-20,26-31H2,1-4H3,(H,41,45)(H,42,44)(H,46,47)/t35-,36+,40+/m1/s1
• InChIKey: PYZURDNKZJGGFH-VKAYOOCGSA-N
• XLogP: 5.56
• TPSA: 160.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
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-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The IUPAC name of (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (CID 154301770) is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

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

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

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

The InChIKey is PYZURDNKZJGGFH-VKAYOOCGSA-N. The full InChI is InChI=1S/C40H62N2O9/c1-5-7-9-12-15-19-33(43)20-16-13-10-11-14-17-21-35(40(48,39(46)47)26-30-50-4)37(44)42-36(38(45)41-27-18-28-49-3)31-32-22-24-34(25-23-32)51-29-8-6-2/h17,21-25,35-36,48H,5,7,9-16,18-20,26-31H2,1-4H3,(H,41,45)(H,42,44)(H,46,47)/t35-,36+,40+/m1/s1.

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

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid has a molecular weight of 714.94 g/mol, XLogP of 5.56, 30 rotatable bonds, 4 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-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 154301770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).