[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate

C27H23N5O8 — CID 5327998

IUPAC[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate
SMILESO=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C27H23N5O8/c33-15-9-7-13(8-10-15)26(38)28-17-4-2-6-21(17)40-27(39)14-11-19(35)23(20(36)12-14)24(37)22-16(3-1-5-18(22)34)25-29-31-32-30-25/h1,3,5,7-12,17,21,33-36H,2,4,6H2,(H,28,38)(H,29,30,31,32)/t17-,21-/m1/s1
InChIKeyDKHPQQRGPHOKBV-DYESRHJHSA-N
MW545.51 g/mol
LogP2.43
Rot. Bonds7

About [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate

[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate (PubChem CID 5327998) has the molecular formula C27H23N5O8 and a molecular weight of 545.51 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate
PubChem CID5327998
Molecular FormulaC27H23N5O8
Molecular Weight545.51 g/mol
Exact Mass545.15
IUPAC Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate
SMILESO=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIInChI=1S/C27H23N5O8/c33-15-9-7-13(8-10-15)26(38)28-17-4-2-6-21(17)40-27(39)14-11-19(35)23(20(36)12-14)24(37)22-16(3-1-5-18(22)34)25-29-31-32-30-25/h1,3,5,7-12,17,21,33-36H,2,4,6H2,(H,28,38)(H,29,30,31,32)/t17-,21-/m1/s1
InChIKeyDKHPQQRGPHOKBV-DYESRHJHSA-N
XLogP2.43
TPSA207.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate?
The IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate (CID 5327998) is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate?
The canonical SMILES for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate is O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1.
What is the InChIKey of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate?
The InChIKey is DKHPQQRGPHOKBV-DYESRHJHSA-N. The full InChI is InChI=1S/C27H23N5O8/c33-15-9-7-13(8-10-15)26(38)28-17-4-2-6-21(17)40-27(39)14-11-19(35)23(20(36)12-14)24(37)22-16(3-1-5-18(22)34)25-29-31-32-30-25/h1,3,5,7-12,17,21,33-36H,2,4,6H2,(H,28,38)(H,29,30,31,32)/t17-,21-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate?
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate has a molecular weight of 545.51 g/mol, XLogP of 2.43, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(2H-tetrazol-5-yl)benzoyl]benzoate is sourced from PubChem (CID 5327998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).