[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate

C29H27NO10 — CID 5328012

IUPAC[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate
SMILESCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C29H27NO10/c1-2-39-29(38)18-5-3-7-20(32)24(18)26(35)25-21(33)13-16(14-22(25)34)28(37)40-23-8-4-6-19(23)30-27(36)15-9-11-17(31)12-10-15/h3,5,7,9-14,19,23,31-34H,2,4,6,8H2,1H3,(H,30,36)/t19-,23-/m1/s1
InChIKeyMGLBGUZLARZAOR-AUSIDOKSSA-N
MW549.53 g/mol
LogP3.42
Rot. Bonds8

About [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate

[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate (PubChem CID 5328012) has the molecular formula C29H27NO10 and a molecular weight of 549.53 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate
PubChem CID5328012
Molecular FormulaC29H27NO10
Molecular Weight549.53 g/mol
Exact Mass549.16
IUPAC Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate
SMILESCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C29H27NO10/c1-2-39-29(38)18-5-3-7-20(32)24(18)26(35)25-21(33)13-16(14-22(25)34)28(37)40-23-8-4-6-19(23)30-27(36)15-9-11-17(31)12-10-15/h3,5,7,9-14,19,23,31-34H,2,4,6,8H2,1H3,(H,30,36)/t19-,23-/m1/s1
InChIKeyMGLBGUZLARZAOR-AUSIDOKSSA-N
XLogP3.42
TPSA179.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 53.42
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] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate?
The IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate (CID 5328012) is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate?
The canonical SMILES for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate is CCOC(=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] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate?
The InChIKey is MGLBGUZLARZAOR-AUSIDOKSSA-N. The full InChI is InChI=1S/C29H27NO10/c1-2-39-29(38)18-5-3-7-20(32)24(18)26(35)25-21(33)13-16(14-22(25)34)28(37)40-23-8-4-6-19(23)30-27(36)15-9-11-17(31)12-10-15/h3,5,7,9-14,19,23,31-34H,2,4,6,8H2,1H3,(H,30,36)/t19-,23-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate?
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate has a molecular weight of 549.53 g/mol, XLogP of 3.42, 8 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] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate is sourced from PubChem (CID 5328012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).