(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid

C43H62N2O11 — CID 123326599

About (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid (PubChem CID 123326599) has the molecular formula C43H62N2O11 and a molecular weight of 782.97 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid
• PubChem CID: 123326599
• Molecular Formula: C43H62N2O11
• Molecular Weight: 782.97 g/mol
• Exact Mass: 782.44
• IUPAC Name: (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCC(=O)N2CCCCC2)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C43H62N2O11/c1-4-6-8-11-15-20-34(46)21-16-12-9-10-13-17-22-36(43(53,42(51)52)31-39(48)56-32-38(47)45-27-18-14-19-28-45)40(49)44-37(41(50)54-3)30-33-23-25-35(26-24-33)55-29-7-5-2/h17,22-26,36-37,53H,4,6,8-16,18-21,27-32H2,1-3H3,(H,44,49)(H,51,52)/t36-,37+,43+/m1/s1
• InChIKey: NXMBOLYKRDUTJY-YWYFBRAESA-N
• XLogP: 5.49
• TPSA: 185.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid?

The IUPAC name of (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid (CID 123326599) is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-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-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid?

The canonical SMILES for (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCC(=O)N2CCCCC2)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-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid?

The InChIKey is NXMBOLYKRDUTJY-YWYFBRAESA-N. The full InChI is InChI=1S/C43H62N2O11/c1-4-6-8-11-15-20-34(46)21-16-12-9-10-13-17-22-36(43(53,42(51)52)31-39(48)56-32-38(47)45-27-18-14-19-28-45)40(49)44-37(41(50)54-3)30-33-23-25-35(26-24-33)55-29-7-5-2/h17,22-26,36-37,53H,4,6,8-16,18-21,27-32H2,1-3H3,(H,44,49)(H,51,52)/t36-,37+,43+/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-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid?

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid has a molecular weight of 782.97 g/mol, XLogP of 5.49, 27 rotatable bonds, 3 hydrogen bond donors, and 10 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-hydroxy-12-oxo-2-[2-oxo-2-(2-oxo-2-piperidin-1-ylethoxy)ethyl]nonadec-4-enoic acid is sourced from PubChem (CID 123326599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).