2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

C29H28N2O9 — CID 118506667

IUPAC2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESCc1ccc(C(=O)NC2CNCCCC2OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)cc1
InChIInChI=1S/C29H28N2O9/c1-15-7-9-16(10-8-15)27(36)31-19-14-30-11-3-6-23(19)40-29(39)17-12-21(33)25(22(34)13-17)26(35)24-18(28(37)38)4-2-5-20(24)32/h2,4-5,7-10,12-13,19,23,30,32-34H,3,6,11,14H2,1H3,(H,31,36)(H,37,38)
InChIKeyNNLGCTHDNFKDLE-UHFFFAOYSA-N
MW548.55 g/mol
LogP2.75
Rot. Bonds7

About 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid

2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (PubChem CID 118506667) has the molecular formula C29H28N2O9 and a molecular weight of 548.55 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
PubChem CID118506667
Molecular FormulaC29H28N2O9
Molecular Weight548.55 g/mol
Exact Mass548.18
IUPAC Name2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
SMILESCc1ccc(C(=O)NC2CNCCCC2OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)cc1
InChIInChI=1S/C29H28N2O9/c1-15-7-9-16(10-8-15)27(36)31-19-14-30-11-3-6-23(19)40-29(39)17-12-21(33)25(22(34)13-17)26(35)24-18(28(37)38)4-2-5-20(24)32/h2,4-5,7-10,12-13,19,23,30,32-34H,3,6,11,14H2,1H3,(H,31,36)(H,37,38)
InChIKeyNNLGCTHDNFKDLE-UHFFFAOYSA-N
XLogP2.75
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid with MolForge

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Related Compounds

2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67793153
[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
CID 59082227
2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67841799
2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 171932615
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride
CID 67819087
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
2-[4-[(1R,2R,4R)-4-(aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
CID 10769011
trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid
CID 5327968
2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
CID 5327925
methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
CID 57050302
methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
CID 67792684

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The IUPAC name of 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (CID 118506667) is 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is Cc1ccc(C(=O)NC2CNCCCC2OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)cc1.
What is the InChIKey of 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
The InChIKey is NNLGCTHDNFKDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O9/c1-15-7-9-16(10-8-15)27(36)31-19-14-30-11-3-6-23(19)40-29(39)17-12-21(33)25(22(34)13-17)26(35)24-18(28(37)38)4-2-5-20(24)32/h2,4-5,7-10,12-13,19,23,30,32-34H,3,6,11,14H2,1H3,(H,31,36)(H,37,38).
What are the key properties of 2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid?
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid has a molecular weight of 548.55 g/mol, XLogP of 2.75, 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-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 118506667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).