4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid

C29H29N3O9 — CID 23286338

IUPAC4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid
SMILESCN(C(=O)c1c(O)cccc1O)c1ccc(C(=O)OC2CCCN(C(=O)O)CC2NC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H29N3O9/c1-31(27(37)25-22(34)4-2-5-23(25)35)19-11-7-18(8-12-19)28(38)41-24-6-3-15-32(29(39)40)16-21(24)30-26(36)17-9-13-20(33)14-10-17/h2,4-5,7-14,21,24,33-35H,3,6,15-16H2,1H3,(H,30,36)(H,39,40)
InChIKeyKSYXWDDSOFCLEQ-UHFFFAOYSA-N
MW563.56 g/mol
LogP3.18
Rot. Bonds6

About 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid

4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid (PubChem CID 23286338) has the molecular formula C29H29N3O9 and a molecular weight of 563.56 g/mol. Its IUPAC name is 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid
PubChem CID23286338
Molecular FormulaC29H29N3O9
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC Name4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid
SMILESCN(C(=O)c1c(O)cccc1O)c1ccc(C(=O)OC2CCCN(C(=O)O)CC2NC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H29N3O9/c1-31(27(37)25-22(34)4-2-5-23(25)35)19-11-7-18(8-12-19)28(38)41-24-6-3-15-32(29(39)40)16-21(24)30-26(36)17-9-13-20(33)14-10-17/h2,4-5,7-14,21,24,33-35H,3,6,15-16H2,1H3,(H,30,36)(H,39,40)
InChIKeyKSYXWDDSOFCLEQ-UHFFFAOYSA-N
XLogP3.18
TPSA176.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680
1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate
CID 67816115
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
(3R,4R)-4-[4-[5-(dimethylamino)-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-di(propan-2-yl)benzoyl]amino]azepane-1-carboxylic acid
CID 67597438
(3R,4R)-4-[4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[(3,4,5-trimethoxybenzoyl)amino]azepane-1-carboxylic acid
CID 67747549
4-hydroxy-N-(2-methoxycyclopentyl)benzamide
CID 62087188
(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid
CID 67613347
[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride
CID 139664748
1-[(4-hydroxyphenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 107736891
(3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(5-fluoro-2-phenylmethoxybenzoyl)oxyazepane-1-carboxylic acid
CID 139780429
tert-butyl (3R,4R)-3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]-4-(2-phenylbenzoyl)oxyazepane-1-carboxylate
CID 54549116
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate
CID 135402836

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid?
The IUPAC name of 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid (CID 23286338) is 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid is CN(C(=O)c1c(O)cccc1O)c1ccc(C(=O)OC2CCCN(C(=O)O)CC2NC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid?
The InChIKey is KSYXWDDSOFCLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O9/c1-31(27(37)25-22(34)4-2-5-23(25)35)19-11-7-18(8-12-19)28(38)41-24-6-3-15-32(29(39)40)16-21(24)30-26(36)17-9-13-20(33)14-10-17/h2,4-5,7-14,21,24,33-35H,3,6,15-16H2,1H3,(H,30,36)(H,39,40).
What are the key properties of 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid?
4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid has a molecular weight of 563.56 g/mol, XLogP of 3.18, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid is sourced from PubChem (CID 23286338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).