methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate

C31H47N2O8- — CID 163169238

About methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate

methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate (PubChem CID 163169238) has the molecular formula C31H47N2O8- and a molecular weight of 575.72 g/mol. Its IUPAC name is methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate
• PubChem CID: 163169238
• Molecular Formula: C31H47N2O8-
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.33
• IUPAC Name: methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate
• SMILES: CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(Cc1ccc(OC)c(N([O-])O)c1)C(=O)OC
• InChI: InChI=1S/C31H47N2O8/c1-4-5-8-11-24(34)17-15-23-16-18-28(35)25(23)12-9-6-7-10-13-30(36)32-26(31(37)41-3)20-22-14-19-29(40-2)27(21-22)33(38)39/h14-15,17,19,21,23-26,34,38H,4-13,16,18,20H2,1-3H3,(H,32,36)/q-1/b17-15+/t23-,24+,25+,26?/m0/s1
• InChIKey: OQJOREAAAYHZLH-YWCGWKTISA-N
• XLogP: 5.02
• TPSA: 148.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate?

The IUPAC name of methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate (CID 163169238) is methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate.

What is the SMILES notation for methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate?

The canonical SMILES for methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate is CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(Cc1ccc(OC)c(N([O-])O)c1)C(=O)OC.

What is the InChIKey of methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate?

The InChIKey is OQJOREAAAYHZLH-YWCGWKTISA-N. The full InChI is InChI=1S/C31H47N2O8/c1-4-5-8-11-24(34)17-15-23-16-18-28(35)25(23)12-9-6-7-10-13-30(36)32-26(31(37)41-3)20-22-14-19-29(40-2)27(21-22)33(38)39/h14-15,17,19,21,23-26,34,38H,4-13,16,18,20H2,1-3H3,(H,32,36)/q-1/b17-15+/t23-,24+,25+,26?/m0/s1.

What are the key properties of methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate?

methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate has a molecular weight of 575.72 g/mol, XLogP of 5.02, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-[3-[hydroxy(oxido)amino]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 163169238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).