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

C30H29NO10 — CID 5328013

IUPAC[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
SMILESCC(C)OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C30H29NO10/c1-15(2)40-30(39)19-5-3-7-21(33)25(19)27(36)26-22(34)13-17(14-23(26)35)29(38)41-24-8-4-6-20(24)31-28(37)16-9-11-18(32)12-10-16/h3,5,7,9-15,20,24,32-35H,4,6,8H2,1-2H3,(H,31,37)/t20-,24-/m1/s1
InChIKeyXDTAJQIDTGQFQG-HYBUGGRVSA-N
MW563.56 g/mol
LogP3.81
Rot. Bonds8

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

[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate (PubChem CID 5328013) has the molecular formula C30H29NO10 and a molecular weight of 563.56 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
PubChem CID5328013
Molecular FormulaC30H29NO10
Molecular Weight563.56 g/mol
Exact Mass563.18
IUPAC Name[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
SMILESCC(C)OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C30H29NO10/c1-15(2)40-30(39)19-5-3-7-21(33)25(19)27(36)26-22(34)13-17(14-23(26)35)29(38)41-24-8-4-6-20(24)31-28(37)16-9-11-18(32)12-10-16/h3,5,7,9-15,20,24,32-35H,4,6,8H2,1-2H3,(H,31,37)/t20-,24-/m1/s1
InChIKeyXDTAJQIDTGQFQG-HYBUGGRVSA-N
XLogP3.81
TPSA179.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-[2-hydroxy-6-(methanesulfonamido)benzoyl]benzoate
CID 5327995
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-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680
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-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
CID 5327925
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
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-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
CID 6326402
[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
CID 59082227

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate?
The IUPAC name of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate (CID 5328013) is [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate.
What is the SMILES notation for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate?
The canonical SMILES for [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate is CC(C)OC(=O)c1cccc(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-propan-2-yloxycarbonylbenzoyl)benzoate?
The InChIKey is XDTAJQIDTGQFQG-HYBUGGRVSA-N. The full InChI is InChI=1S/C30H29NO10/c1-15(2)40-30(39)19-5-3-7-21(33)25(19)27(36)26-22(34)13-17(14-23(26)35)29(38)41-24-8-4-6-20(24)31-28(37)16-9-11-18(32)12-10-16/h3,5,7,9-15,20,24,32-35H,4,6,8H2,1-2H3,(H,31,37)/t20-,24-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate?
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate has a molecular weight of 563.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 5 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-propan-2-yloxycarbonylbenzoyl)benzoate is sourced from PubChem (CID 5328013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).