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

C28H26N2O9 — CID 5327966

IUPAC2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid
SMILESO=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C28H26N2O9/c31-17-9-7-15(8-10-17)26(35)30-20-14-29-11-3-6-23(20)39-28(38)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-19(18)27(36)37/h1-2,4-5,7-10,12-13,20,23,29,31-33H,3,6,11,14H2,(H,30,35)(H,36,37)/t20-,23-/m1/s1
InChIKeyKPJDEGAKXAUVAC-NFBKMPQASA-N
MW534.52 g/mol
LogP2.44
Rot. Bonds7

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

2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid (PubChem CID 5327966) has the molecular formula C28H26N2O9 and a molecular weight of 534.52 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid
PubChem CID5327966
Molecular FormulaC28H26N2O9
Molecular Weight534.52 g/mol
Exact Mass534.16
IUPAC Name2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid
SMILESO=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C28H26N2O9/c31-17-9-7-15(8-10-17)26(35)30-20-14-29-11-3-6-23(20)39-28(38)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-19(18)27(36)37/h1-2,4-5,7-10,12-13,20,23,29,31-33H,3,6,11,14H2,(H,30,35)(H,36,37)/t20-,23-/m1/s1
InChIKeyKPJDEGAKXAUVAC-NFBKMPQASA-N
XLogP2.44
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid?
The IUPAC name of 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid (CID 5327966) is 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid is O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1.
What is the InChIKey of 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid?
The InChIKey is KPJDEGAKXAUVAC-NFBKMPQASA-N. The full InChI is InChI=1S/C28H26N2O9/c31-17-9-7-15(8-10-17)26(35)30-20-14-29-11-3-6-23(20)39-28(38)16-12-21(32)24(22(33)13-16)25(34)18-4-1-2-5-19(18)27(36)37/h1-2,4-5,7-10,12-13,20,23,29,31-33H,3,6,11,14H2,(H,30,35)(H,36,37)/t20-,23-/m1/s1.
What are the key properties of 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid?
2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid has a molecular weight of 534.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]benzoic acid is sourced from PubChem (CID 5327966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).