[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride

C28H27ClN2O10 — CID 67819087

IUPAC[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride
SMILESCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CNC[C@@H]2NC(=O)c2ccccc2O)cc1O.Cl
InChIInChI=1S/C28H26N2O10.ClH/c1-2-39-28(38)16-7-5-9-19(32)23(16)25(35)24-20(33)10-14(11-21(24)34)27(37)40-22-13-29-12-17(22)30-26(36)15-6-3-4-8-18(15)31;/h3-11,17,22,29,31-34H,2,12-13H2,1H3,(H,30,36);1H/t17-,22-;/m0./s1
InChIKeyQYZAHVXVHTXEMG-ZLLYMXMVSA-N
MW586.98 g/mol
LogP2.27
Rot. Bonds8

About [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride

[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride (PubChem CID 67819087) has the molecular formula C28H27ClN2O10 and a molecular weight of 586.98 g/mol. Its IUPAC name is [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride.

Molecular Properties

Compound Name[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride
PubChem CID67819087
Molecular FormulaC28H27ClN2O10
Molecular Weight586.98 g/mol
Exact Mass586.14
IUPAC Name[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride
SMILESCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CNC[C@@H]2NC(=O)c2ccccc2O)cc1O.Cl
InChIInChI=1S/C28H26N2O10.ClH/c1-2-39-28(38)16-7-5-9-19(32)23(16)25(35)24-20(33)10-14(11-21(24)34)27(37)40-22-13-29-12-17(22)30-26(36)15-6-3-4-8-18(15)31;/h3-11,17,22,29,31-34H,2,12-13H2,1H3,(H,30,36);1H/t17-,22-;/m0./s1
InChIKeyQYZAHVXVHTXEMG-ZLLYMXMVSA-N
XLogP2.27
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.98
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride?
The IUPAC name of [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride (CID 67819087) is [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride.
What is the SMILES notation for [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride?
The canonical SMILES for [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride is CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2CNC[C@@H]2NC(=O)c2ccccc2O)cc1O.Cl.
What is the InChIKey of [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride?
The InChIKey is QYZAHVXVHTXEMG-ZLLYMXMVSA-N. The full InChI is InChI=1S/C28H26N2O10.ClH/c1-2-39-28(38)16-7-5-9-19(32)23(16)25(35)24-20(33)10-14(11-21(24)34)27(37)40-22-13-29-12-17(22)30-26(36)15-6-3-4-8-18(15)31;/h3-11,17,22,29,31-34H,2,12-13H2,1H3,(H,30,36);1H/t17-,22-;/m0./s1.
What are the key properties of [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride?
[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride has a molecular weight of 586.98 g/mol, XLogP of 2.27, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride is sourced from PubChem (CID 67819087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).