[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate

C27H23N3O8 — CID 135402836

IUPAC[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate
SMILESO=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(-c2n[nH]c(=O)c3cccc(O)c23)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C27H23N3O8/c31-15-9-7-13(8-10-15)25(35)28-17-4-2-6-21(17)38-27(37)14-11-19(33)23(20(34)12-14)24-22-16(26(36)30-29-24)3-1-5-18(22)32/h1,3,5,7-12,17,21,31-34H,2,4,6H2,(H,28,35)(H,30,36)/t17-,21-/m1/s1
InChIKeyNMEBHVJGDHILBV-DYESRHJHSA-N
MW517.49 g/mol
LogP2.92
Rot. Bonds5

About [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate

[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate (PubChem CID 135402836) has the molecular formula C27H23N3O8 and a molecular weight of 517.49 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate
PubChem CID135402836
Molecular FormulaC27H23N3O8
Molecular Weight517.49 g/mol
Exact Mass517.15
IUPAC Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate
SMILESO=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(-c2n[nH]c(=O)c3cccc(O)c23)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C27H23N3O8/c31-15-9-7-13(8-10-15)25(35)28-17-4-2-6-21(17)38-27(37)14-11-19(33)23(20(34)12-14)24-22-16(26(36)30-29-24)3-1-5-18(22)32/h1,3,5,7-12,17,21,31-34H,2,4,6H2,(H,28,35)(H,30,36)/t17-,21-/m1/s1
InChIKeyNMEBHVJGDHILBV-DYESRHJHSA-N
XLogP2.92
TPSA182.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
CID 5327995
4-hydroxy-N-(2-methoxycyclopentyl)benzamide
CID 62087188
trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid
CID 5327968
[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
CID 59082227
4-[4-[(2,6-dihydroxybenzoyl)-methylamino]benzoyl]oxy-3-[(4-hydroxybenzoyl)amino]azepane-1-carboxylic acid
CID 23286338
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
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
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
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-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680
[(1R,2R)-2-[(4-phenylmethoxybenzoyl)amino]cyclopentyl] 4-(2-cyano-6-phenylmethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 11094113

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate?
The IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate (CID 135402836) is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate?
The canonical SMILES for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate is O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(-c2n[nH]c(=O)c3cccc(O)c23)c(O)c1)c1ccc(O)cc1.
What is the InChIKey of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate?
The InChIKey is NMEBHVJGDHILBV-DYESRHJHSA-N. The full InChI is InChI=1S/C27H23N3O8/c31-15-9-7-13(8-10-15)25(35)28-17-4-2-6-21(17)38-27(37)14-11-19(33)23(20(34)12-14)24-22-16(26(36)30-29-24)3-1-5-18(22)32/h1,3,5,7-12,17,21,31-34H,2,4,6H2,(H,28,35)(H,30,36)/t17-,21-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate?
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate has a molecular weight of 517.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate is sourced from PubChem (CID 135402836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).