[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate

C27H27N2O9P — CID 59082227

IUPAC[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
SMILESO=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2O)c(O)c1)c1ccc(OP)cc1
InChIInChI=1S/C27H27N2O9P/c30-18-3-1-4-19(31)23(18)25(34)24-20(32)11-15(12-21(24)33)27(36)37-22-5-2-10-28-13-17(22)29-26(35)14-6-8-16(38-39)9-7-14/h1,3-4,6-9,11-12,17,22,28,30-33H,2,5,10,13,39H2,(H,29,35)/t17-,22-/m1/s1
InChIKeySBDIVRDKKQGGBH-VGOFRKELSA-N
MW554.49 g/mol
LogP2.62
Rot. Bonds7

About [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate

[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate (PubChem CID 59082227) has the molecular formula C27H27N2O9P and a molecular weight of 554.49 g/mol. Its IUPAC name is [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate.

Molecular Properties

Compound Name[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
PubChem CID59082227
Molecular FormulaC27H27N2O9P
Molecular Weight554.49 g/mol
Exact Mass554.15
IUPAC Name[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
SMILESO=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2O)c(O)c1)c1ccc(OP)cc1
InChIInChI=1S/C27H27N2O9P/c30-18-3-1-4-19(31)23(18)25(34)24-20(32)11-15(12-21(24)33)27(36)37-22-5-2-10-28-13-17(22)29-26(35)14-6-8-16(38-39)9-7-14/h1,3-4,6-9,11-12,17,22,28,30-33H,2,5,10,13,39H2,(H,29,35)/t17-,22-/m1/s1
InChIKeySBDIVRDKKQGGBH-VGOFRKELSA-N
XLogP2.62
TPSA174.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 52.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
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
trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid
CID 5327968
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67841799
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
CID 5327995
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
[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride
CID 139664748
[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride
CID 67819087
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
2-[4-[(1R,2R,4R)-4-(aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
CID 10769011

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate?
The IUPAC name of [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate (CID 59082227) is [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate.
What is the SMILES notation for [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate?
The canonical SMILES for [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate is O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2O)c(O)c1)c1ccc(OP)cc1.
What is the InChIKey of [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate?
The InChIKey is SBDIVRDKKQGGBH-VGOFRKELSA-N. The full InChI is InChI=1S/C27H27N2O9P/c30-18-3-1-4-19(31)23(18)25(34)24-20(32)11-15(12-21(24)33)27(36)37-22-5-2-10-28-13-17(22)29-26(35)14-6-8-16(38-39)9-7-14/h1,3-4,6-9,11-12,17,22,28,30-33H,2,5,10,13,39H2,(H,29,35)/t17-,22-/m1/s1.
What are the key properties of [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate?
[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate has a molecular weight of 554.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate is sourced from PubChem (CID 59082227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).