[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate

C33H34N2O10 — CID 5328006

IUPAC[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate
SMILESO=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C33H34N2O10/c36-21-11-9-19(10-12-21)31(41)35-23-15-34-16-27(23)45-32(42)20-13-25(38)29(26(39)14-20)30(40)28-22(7-4-8-24(28)37)33(43)44-17-18-5-2-1-3-6-18/h4,7-14,18,23,27,34,36-39H,1-3,5-6,15-17H2,(H,35,41)/t23-,27-/m1/s1
InChIKeyRYJIUYPHHDCWNM-YIXXDRMTSA-N
MW618.64 g/mol
LogP3.40
Rot. Bonds9

About [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate

[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate (PubChem CID 5328006) has the molecular formula C33H34N2O10 and a molecular weight of 618.64 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate
PubChem CID5328006
Molecular FormulaC33H34N2O10
Molecular Weight618.64 g/mol
Exact Mass618.22
IUPAC Name[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate
SMILESO=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C33H34N2O10/c36-21-11-9-19(10-12-21)31(41)35-23-15-34-16-27(23)45-32(42)20-13-25(38)29(26(39)14-20)30(40)28-22(7-4-8-24(28)37)33(43)44-17-18-5-2-1-3-6-18/h4,7-14,18,23,27,34,36-39H,1-3,5-6,15-17H2,(H,35,41)/t23-,27-/m1/s1
InChIKeyRYJIUYPHHDCWNM-YIXXDRMTSA-N
XLogP3.40
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate 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 [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate?
The IUPAC name of [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate (CID 5328006) is [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate.
What is the SMILES notation for [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate?
The canonical SMILES for [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate is O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1)c1ccc(O)cc1.
What is the InChIKey of [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate?
The InChIKey is RYJIUYPHHDCWNM-YIXXDRMTSA-N. The full InChI is InChI=1S/C33H34N2O10/c36-21-11-9-19(10-12-21)31(41)35-23-15-34-16-27(23)45-32(42)20-13-25(38)29(26(39)14-20)30(40)28-22(7-4-8-24(28)37)33(43)44-17-18-5-2-1-3-6-18/h4,7-14,18,23,27,34,36-39H,1-3,5-6,15-17H2,(H,35,41)/t23-,27-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate?
[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate has a molecular weight of 618.64 g/mol, XLogP of 3.40, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-(cyclohexylmethoxycarbonyl)-6-hydroxybenzoyl]-3,5-dihydroxybenzoate is sourced from PubChem (CID 5328006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).