methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate

C27H25N3O9 — CID 67792684

IUPACmethyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
SMILESCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C27H25N3O9/c1-39-27(38)16-3-2-4-19(32)22(16)24(35)23-20(33)9-14(10-21(23)34)26(37)30-18-12-28-11-17(18)29-25(36)13-5-7-15(31)8-6-13/h2-10,17-18,28,31-34H,11-12H2,1H3,(H,29,36)(H,30,37)/t17-,18-/m1/s1
InChIKeyXLUOPRNDQUOCIO-QZTJIDSGSA-N
MW535.51 g/mol
LogP1.03
Rot. Bonds7

About methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate

methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate (PubChem CID 67792684) has the molecular formula C27H25N3O9 and a molecular weight of 535.51 g/mol. Its IUPAC name is methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
PubChem CID67792684
Molecular FormulaC27H25N3O9
Molecular Weight535.51 g/mol
Exact Mass535.16
IUPAC Namemethyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
SMILESCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIInChI=1S/C27H25N3O9/c1-39-27(38)16-3-2-4-19(32)22(16)24(35)23-20(33)9-14(10-21(23)34)26(37)30-18-12-28-11-17(18)29-25(36)13-5-7-15(31)8-6-13/h2-10,17-18,28,31-34H,11-12H2,1H3,(H,29,36)(H,30,37)/t17-,18-/m1/s1
InChIKeyXLUOPRNDQUOCIO-QZTJIDSGSA-N
XLogP1.03
TPSA194.52 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 51.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
CID 57050302
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
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-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67841799
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
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-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
CID 5327925
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
[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride
CID 67819087
2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67793153
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate?
The IUPAC name of methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate (CID 67792684) is methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate.
What is the SMILES notation for methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate?
The canonical SMILES for methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate is COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O.
What is the InChIKey of methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate?
The InChIKey is XLUOPRNDQUOCIO-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H25N3O9/c1-39-27(38)16-3-2-4-19(32)22(16)24(35)23-20(33)9-14(10-21(23)34)26(37)30-18-12-28-11-17(18)29-25(36)13-5-7-15(31)8-6-13/h2-10,17-18,28,31-34H,11-12H2,1H3,(H,29,36)(H,30,37)/t17-,18-/m1/s1.
What are the key properties of methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate?
methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate has a molecular weight of 535.51 g/mol, XLogP of 1.03, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate is sourced from PubChem (CID 67792684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).