[2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate

C28H25NO10 — CID 5328009

IUPAC[2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate
SMILESCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C28H25NO10/c1-38-28(37)17-4-2-6-19(31)23(17)25(34)24-20(32)12-15(13-21(24)33)27(36)39-22-7-3-5-18(22)29-26(35)14-8-10-16(30)11-9-14/h2,4,6,8-13,18,22,30-33H,3,5,7H2,1H3,(H,29,35)
InChIKeyJOOTZGPUMCZHLH-UHFFFAOYSA-N
MW535.51 g/mol
LogP3.03
Rot. Bonds7

About [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate

[2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate (PubChem CID 5328009) has the molecular formula C28H25NO10 and a molecular weight of 535.51 g/mol. Its IUPAC name is [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate
PubChem CID5328009
Molecular FormulaC28H25NO10
Molecular Weight535.51 g/mol
Exact Mass535.15
IUPAC Name[2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate
SMILESCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C28H25NO10/c1-38-28(37)17-4-2-6-19(31)23(17)25(34)24-20(32)12-15(13-21(24)33)27(36)39-22-7-3-5-18(22)29-26(35)14-8-10-16(30)11-9-14/h2,4,6,8-13,18,22,30-33H,3,5,7H2,1H3,(H,29,35)
InChIKeyJOOTZGPUMCZHLH-UHFFFAOYSA-N
XLogP3.03
TPSA179.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate with MolForge

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Related Compounds

Ochratoxin B
CID 20966
Balanol
CID 5287736
2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzene)amido]cyclopentyl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
CID 5327922
2-({2,6-Dihydroxy-4-[({2-[(4-hydroxybenzene)amido]cyclopentyl}oxy)carbonyl]phenyl}carbonyl)-3-hydroxybenzoic acid
CID 5327944
rac-syn-Balanol
CID 44308490
rac-Balanol
CID 2290
2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzene)amido]cycloheptyl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
CID 5327919
2-{[2,6-dihydroxy-4-({[(3R,4R)-4-[(4-hydroxybenzene)amido]pyrrolidin-3-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
CID 5327921
2-[[2,6-Dihydroxy-4-[[2-[[(4-hydroxyphenyl)carbonyl]amino]ethoxy]carbonyl]phenyl]carbonyl]-3-hydroxybenzoic Acid
CID 5327943
2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid
CID 5327966
trans-2-[4-(6-Hydroxy-2-tetrazolylbenzoyl)-3,5-dihydroxybenzoyloxy]-1-(4-hydroxybenzamido)cyclopentane
CID 5327998
(3R,4R)-4-[(4-hydroxybenzene)amido]pyrrolidin-3-yl 4-{[2-(butoxycarbonyl)-6-hydroxyphenyl]carbonyl}-3,5-dihydroxybenzoate
CID 5328004

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate?
The IUPAC name of [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate (CID 5328009) is [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate.
What is the SMILES notation for [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate?
The canonical SMILES for [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate is COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O.
What is the InChIKey of [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate?
The InChIKey is JOOTZGPUMCZHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO10/c1-38-28(37)17-4-2-6-19(31)23(17)25(34)24-20(32)12-15(13-21(24)33)27(36)39-22-7-3-5-18(22)29-26(35)14-8-10-16(30)11-9-14/h2,4,6,8-13,18,22,30-33H,3,5,7H2,1H3,(H,29,35).
What are the key properties of [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate?
[2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate has a molecular weight of 535.51 g/mol, XLogP of 3.03, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate is sourced from PubChem (CID 5328009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).