[(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate

C25H34N2O9 — CID 163115547

IUPAC[(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate
SMILESCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC(C)=O)c2O)C(=O)OC[C@@H]1OC(=O)CC
InChIInChI=1S/C25H34N2O9/c1-5-7-8-10-16-19(36-20(29)6-2)13-34-25(33)21(14(3)35-24(16)32)27-23(31)17-11-9-12-18(22(17)30)26-15(4)28/h9,11-12,14,16,19,21,30H,5-8,10,13H2,1-4H3,(H,26,28)(H,27,31)/t14-,16+,19+,21+/m1/s1
InChIKeyXWFQXLOPEKOAMM-YEXOJATBSA-N
MW506.55 g/mol
LogP2.46
Rot. Bonds9

About [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate

[(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate (PubChem CID 163115547) has the molecular formula C25H34N2O9 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate
PubChem CID163115547
Molecular FormulaC25H34N2O9
Molecular Weight506.55 g/mol
Exact Mass506.23
IUPAC Name[(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate
SMILESCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC(C)=O)c2O)C(=O)OC[C@@H]1OC(=O)CC
InChIInChI=1S/C25H34N2O9/c1-5-7-8-10-16-19(36-20(29)6-2)13-34-25(33)21(14(3)35-24(16)32)27-23(31)17-11-9-12-18(22(17)30)26-15(4)28/h9,11-12,14,16,19,21,30H,5-8,10,13H2,1-4H3,(H,26,28)(H,27,31)/t14-,16+,19+,21+/m1/s1
InChIKeyXWFQXLOPEKOAMM-YEXOJATBSA-N
XLogP2.46
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate?
The IUPAC name of [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate (CID 163115547) is [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate.
What is the SMILES notation for [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate?
The canonical SMILES for [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate is CCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC(C)=O)c2O)C(=O)OC[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate?
The InChIKey is XWFQXLOPEKOAMM-YEXOJATBSA-N. The full InChI is InChI=1S/C25H34N2O9/c1-5-7-8-10-16-19(36-20(29)6-2)13-34-25(33)21(14(3)35-24(16)32)27-23(31)17-11-9-12-18(22(17)30)26-15(4)28/h9,11-12,14,16,19,21,30H,5-8,10,13H2,1-4H3,(H,26,28)(H,27,31)/t14-,16+,19+,21+/m1/s1.
What are the key properties of [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate?
[(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate has a molecular weight of 506.55 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] propanoate is sourced from PubChem (CID 163115547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).