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

C27H25N3O9 — CID 57050302

IUPACmethyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
SMILESCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)NC2CNCC2NC(=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)
InChIKeyXLUOPRNDQUOCIO-UHFFFAOYSA-N
MW535.51 g/mol
LogP1.03
Rot. Bonds7

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

methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate (PubChem CID 57050302) has the molecular formula C27H25N3O9 and a molecular weight of 535.51 g/mol. Its IUPAC name is methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
PubChem CID57050302
Molecular FormulaC27H25N3O9
Molecular Weight535.51 g/mol
Exact Mass535.16
IUPAC Namemethyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
SMILESCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)NC2CNCC2NC(=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)
InChIKeyXLUOPRNDQUOCIO-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate?
The IUPAC name of methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate (CID 57050302) is methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate.
What is the SMILES notation for methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate?
The canonical SMILES for methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate is COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)NC2CNCC2NC(=O)c2ccc(O)cc2)cc1O.
What is the InChIKey of methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate?
The InChIKey is XLUOPRNDQUOCIO-UHFFFAOYSA-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).
What are the key properties of methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate?
methyl 2-[2,6-dihydroxy-4-[[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-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate is sourced from PubChem (CID 57050302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).