[(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate

C27H25NO10 — CID 5328010

IUPAC[(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate
SMILESCOC(=O)c1cccc(O)c1Oc1c(O)cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C27H25NO10/c1-36-27(35)17-4-2-6-19(30)23(17)38-24-20(31)12-15(13-21(24)32)26(34)37-22-7-3-5-18(22)28-25(33)14-8-10-16(29)11-9-14/h2,4,6,8-13,18,22,29-32H,3,5,7H2,1H3,(H,28,33)/t18-,22-/m0/s1
InChIKeyYRTMRGPNXUUDTD-AVRDEDQJSA-N
MW523.49 g/mol
LogP3.60
Rot. Bonds7

About [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate

[(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate (PubChem CID 5328010) has the molecular formula C27H25NO10 and a molecular weight of 523.49 g/mol. Its IUPAC name is [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate
PubChem CID5328010
Molecular FormulaC27H25NO10
Molecular Weight523.49 g/mol
Exact Mass523.15
IUPAC Name[(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate
SMILESCOC(=O)c1cccc(O)c1Oc1c(O)cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C27H25NO10/c1-36-27(35)17-4-2-6-19(30)23(17)38-24-20(31)12-15(13-21(24)32)26(34)37-22-7-3-5-18(22)28-25(33)14-8-10-16(29)11-9-14/h2,4,6,8-13,18,22,29-32H,3,5,7H2,1H3,(H,28,33)/t18-,22-/m0/s1
InChIKeyYRTMRGPNXUUDTD-AVRDEDQJSA-N
XLogP3.60
TPSA171.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate?
The IUPAC name of [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate (CID 5328010) is [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate.
What is the SMILES notation for [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate?
The canonical SMILES for [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate is COC(=O)c1cccc(O)c1Oc1c(O)cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O.
What is the InChIKey of [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate?
The InChIKey is YRTMRGPNXUUDTD-AVRDEDQJSA-N. The full InChI is InChI=1S/C27H25NO10/c1-36-27(35)17-4-2-6-19(30)23(17)38-24-20(31)12-15(13-21(24)32)26(34)37-22-7-3-5-18(22)28-25(33)14-8-10-16(29)11-9-14/h2,4,6,8-13,18,22,29-32H,3,5,7H2,1H3,(H,28,33)/t18-,22-/m0/s1.
What are the key properties of [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate?
[(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate has a molecular weight of 523.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-methoxycarbonylphenoxy)benzoate is sourced from PubChem (CID 5328010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).