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

C27H26N2O10S — CID 5327995

IUPAC[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
SMILESCS(=O)(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C27H26N2O10S/c1-40(37,38)29-18-5-2-6-19(31)23(18)25(34)24-20(32)12-15(13-21(24)33)27(36)39-22-7-3-4-17(22)28-26(35)14-8-10-16(30)11-9-14/h2,5-6,8-13,17,22,29-33H,3-4,7H2,1H3,(H,28,35)/t17-,22-/m1/s1
InChIKeyKWJACKKGBNJDEP-VGOFRKELSA-N
MW570.58 g/mol
LogP2.62
Rot. Bonds8

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

[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate (PubChem CID 5327995) has the molecular formula C27H26N2O10S and a molecular weight of 570.58 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
PubChem CID5327995
Molecular FormulaC27H26N2O10S
Molecular Weight570.58 g/mol
Exact Mass570.13
IUPAC Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
SMILESCS(=O)(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C27H26N2O10S/c1-40(37,38)29-18-5-2-6-19(31)23(18)25(34)24-20(32)12-15(13-21(24)33)27(36)39-22-7-3-4-17(22)28-26(35)14-8-10-16(30)11-9-14/h2,5-6,8-13,17,22,29-33H,3-4,7H2,1H3,(H,28,35)/t17-,22-/m1/s1
InChIKeyKWJACKKGBNJDEP-VGOFRKELSA-N
XLogP2.62
TPSA199.56 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 52.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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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
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-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680
[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
CID 59082227
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(8-hydroxy-4-oxo-3H-phthalazin-1-yl)benzoate
CID 135402836
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-[4-[(1R,2R,4R)-4-(aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
CID 10769011
2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67841799
4-hydroxy-N-(2-methoxycyclopentyl)benzamide
CID 62087188
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 [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate?
The IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate (CID 5327995) is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate?
The canonical SMILES for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate is CS(=O)(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O.
What is the InChIKey of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate?
The InChIKey is KWJACKKGBNJDEP-VGOFRKELSA-N. The full InChI is InChI=1S/C27H26N2O10S/c1-40(37,38)29-18-5-2-6-19(31)23(18)25(34)24-20(32)12-15(13-21(24)33)27(36)39-22-7-3-4-17(22)28-26(35)14-8-10-16(30)11-9-14/h2,5-6,8-13,17,22,29-33H,3-4,7H2,1H3,(H,28,35)/t17-,22-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate?
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate has a molecular weight of 570.58 g/mol, XLogP of 2.62, 8 rotatable bonds, 6 hydrogen bond donors, and 10 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-(methanesulfonamido)benzoyl]benzoate is sourced from PubChem (CID 5327995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).