[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate

C30H30N2O10 — CID 5328005

IUPAC[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate
SMILESCC(C)COC(=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/c1-15(2)14-41-30(40)19-4-3-5-21(34)25(19)27(37)26-22(35)10-17(11-23(26)36)29(39)42-24-13-31-12-20(24)32-28(38)16-6-8-18(33)9-7-16/h3-11,15,20,24,31,33-36H,12-14H2,1-2H3,(H,32,38)/t20-,24-/m1/s1
InChIKeyNWNXQPGNDJISRZ-HYBUGGRVSA-N
MW578.57 g/mol
LogP2.48
Rot. Bonds9

About [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate

[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate (PubChem CID 5328005) 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] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate
PubChem CID5328005
Molecular FormulaC30H30N2O10
Molecular Weight578.57 g/mol
Exact Mass578.19
IUPAC Name[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate
SMILESCC(C)COC(=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/c1-15(2)14-41-30(40)19-4-3-5-21(34)25(19)27(37)26-22(35)10-17(11-23(26)36)29(39)42-24-13-31-12-20(24)32-28(38)16-6-8-18(33)9-7-16/h3-11,15,20,24,31,33-36H,12-14H2,1-2H3,(H,32,38)/t20-,24-/m1/s1
InChIKeyNWNXQPGNDJISRZ-HYBUGGRVSA-N
XLogP2.48
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate?
The IUPAC name of [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate (CID 5328005) is [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate.
What is the SMILES notation for [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate?
The canonical SMILES for [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate is CC(C)COC(=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] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate?
The InChIKey is NWNXQPGNDJISRZ-HYBUGGRVSA-N. The full InChI is InChI=1S/C30H30N2O10/c1-15(2)14-41-30(40)19-4-3-5-21(34)25(19)27(37)26-22(35)10-17(11-23(26)36)29(39)42-24-13-31-12-20(24)32-28(38)16-6-8-18(33)9-7-16/h3-11,15,20,24,31,33-36H,12-14H2,1-2H3,(H,32,38)/t20-,24-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate?
[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate has a molecular weight of 578.57 g/mol, XLogP of 2.48, 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] 3,5-dihydroxy-4-[2-hydroxy-6-(2-methylpropoxycarbonyl)benzoyl]benzoate is sourced from PubChem (CID 5328005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).