[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate

C28H25NO10 — CID 10030073

IUPAC[(1R,2R)-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)O[C@@H]2CCC[C@H]2NC(=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)/t18-,22-/m1/s1
InChIKeyJOOTZGPUMCZHLH-XMSQKQJNSA-N
MW535.51 g/mol
LogP3.03
Rot. Bonds7

About [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate

[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate (PubChem CID 10030073) has the molecular formula C28H25NO10 and a molecular weight of 535.51 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate
PubChem CID10030073
Molecular FormulaC28H25NO10
Molecular Weight535.51 g/mol
Exact Mass535.15
IUPAC Name[(1R,2R)-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)O[C@@H]2CCC[C@H]2NC(=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)/t18-,22-/m1/s1
InChIKeyJOOTZGPUMCZHLH-XMSQKQJNSA-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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate?
The IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate (CID 10030073) is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate?
The canonical SMILES for [(1R,2R)-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)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O.
What is the InChIKey of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate?
The InChIKey is JOOTZGPUMCZHLH-XMSQKQJNSA-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)/t18-,22-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate?
[(1R,2R)-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 [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzoate is sourced from PubChem (CID 10030073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).