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

C42H62N2O11 — CID 123503059

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

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid (PubChem CID 123503059) has the molecular formula C42H62N2O11 and a molecular weight of 770.96 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-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-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid
• PubChem CID: 123503059
• Molecular Formula: C42H62N2O11
• Molecular Weight: 770.96 g/mol
• Exact Mass: 770.44
• IUPAC Name: (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCCN2CCOCC2)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C42H62N2O11/c1-4-6-8-11-14-17-34(45)18-15-12-9-10-13-16-19-36(42(51,41(49)50)32-38(46)55-30-26-44-24-28-53-29-25-44)39(47)43-37(40(48)52-3)31-33-20-22-35(23-21-33)54-27-7-5-2/h16,19-23,36-37,51H,4,6,8-15,17-18,24-32H2,1-3H3,(H,43,47)(H,49,50)/t36-,37+,42+/m1/s1
• InChIKey: KDCQHWXXQMBVML-LKMSQDCKSA-N
• XLogP: 4.81
• TPSA: 178.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.96
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-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-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid (CID 123503059) is (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-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-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-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-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCCN2CCOCC2)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-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid?

The InChIKey is KDCQHWXXQMBVML-LKMSQDCKSA-N. The full InChI is InChI=1S/C42H62N2O11/c1-4-6-8-11-14-17-34(45)18-15-12-9-10-13-16-19-36(42(51,41(49)50)32-38(46)55-30-26-44-24-28-53-29-25-44)39(47)43-37(40(48)52-3)31-33-20-22-35(23-21-33)54-27-7-5-2/h16,19-23,36-37,51H,4,6,8-15,17-18,24-32H2,1-3H3,(H,43,47)(H,49,50)/t36-,37+,42+/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-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid?

(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid has a molecular weight of 770.96 g/mol, XLogP of 4.81, 28 rotatable bonds, 3 hydrogen bond donors, and 11 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-2-[2-(2-morpholin-4-ylethoxy)-2-oxoethyl]-12-oxononadec-4-enoic acid is sourced from PubChem (CID 123503059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).