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

C30H30N2O10 — CID 5328004

IUPAC[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate
SMILESCCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C30H30N2O10/c1-2-3-11-41-30(40)19-5-4-6-21(34)25(19)27(37)26-22(35)12-17(13-23(26)36)29(39)42-24-15-31-14-20(24)32-28(38)16-7-9-18(33)10-8-16/h4-10,12-13,20,24,31,33-36H,2-3,11,14-15H2,1H3,(H,32,38)/t20-,24-/m1/s1
InChIKeyNXOILRDXHDPZAY-HYBUGGRVSA-N
MW578.57 g/mol
LogP2.62
Rot. Bonds10

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

[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate (PubChem CID 5328004) has the molecular formula C30H30N2O10 and a molecular weight of 578.57 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate
PubChem CID5328004
Molecular FormulaC30H30N2O10
Molecular Weight578.57 g/mol
Exact Mass578.19
IUPAC Name[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate
SMILESCCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C30H30N2O10/c1-2-3-11-41-30(40)19-5-4-6-21(34)25(19)27(37)26-22(35)12-17(13-23(26)36)29(39)42-24-15-31-14-20(24)32-28(38)16-7-9-18(33)10-8-16/h4-10,12-13,20,24,31,33-36H,2-3,11,14-15H2,1H3,(H,32,38)/t20-,24-/m1/s1
InChIKeyNXOILRDXHDPZAY-HYBUGGRVSA-N
XLogP2.62
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 52.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-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-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate?
The IUPAC name of [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate (CID 5328004) is [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate.
What is the SMILES notation for [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate?
The canonical SMILES for [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate is CCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O.
What is the InChIKey of [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate?
The InChIKey is NXOILRDXHDPZAY-HYBUGGRVSA-N. The full InChI is InChI=1S/C30H30N2O10/c1-2-3-11-41-30(40)19-5-4-6-21(34)25(19)27(37)26-22(35)12-17(13-23(26)36)29(39)42-24-15-31-14-20(24)32-28(38)16-7-9-18(33)10-8-16/h4-10,12-13,20,24,31,33-36H,2-3,11,14-15H2,1H3,(H,32,38)/t20-,24-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate?
[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate has a molecular weight of 578.57 g/mol, XLogP of 2.62, 10 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-butoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate is sourced from PubChem (CID 5328004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).