2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

C26H22N2O10 — CID 5327921

IUPAC2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESO=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C26H22N2O10/c29-14-6-4-12(5-7-14)24(34)28-16-10-27-11-20(16)38-26(37)13-8-18(31)22(19(32)9-13)23(33)21-15(25(35)36)2-1-3-17(21)30/h1-9,16,20,27,29-32H,10-11H2,(H,28,34)(H,35,36)/t16-,20-/m1/s1
InChIKeyYIZRPXUMLQCIMQ-OXQOHEQNSA-N
MW522.47 g/mol
LogP1.37
Rot. Bonds7

About 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (PubChem CID 5327921) has the molecular formula C26H22N2O10 and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
PubChem CID5327921
Molecular FormulaC26H22N2O10
Molecular Weight522.47 g/mol
Exact Mass522.13
IUPAC Name2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESO=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C26H22N2O10/c29-14-6-4-12(5-7-14)24(34)28-16-10-27-11-20(16)38-26(37)13-8-18(31)22(19(32)9-13)23(33)21-15(25(35)36)2-1-3-17(21)30/h1-9,16,20,27,29-32H,10-11H2,(H,28,34)(H,35,36)/t16-,20-/m1/s1
InChIKeyYIZRPXUMLQCIMQ-OXQOHEQNSA-N
XLogP1.37
TPSA202.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 51.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (CID 5327921) is 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.
What is the InChIKey of 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The InChIKey is YIZRPXUMLQCIMQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C26H22N2O10/c29-14-6-4-12(5-7-14)24(34)28-16-10-27-11-20(16)38-26(37)13-8-18(31)22(19(32)9-13)23(33)21-15(25(35)36)2-1-3-17(21)30/h1-9,16,20,27,29-32H,10-11H2,(H,28,34)(H,35,36)/t16-,20-/m1/s1.
What are the key properties of 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid has a molecular weight of 522.47 g/mol, XLogP of 1.37, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 5327921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).