methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C25H34N2O7 — CID 6670193

IUPACmethyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)NCCCN3CCCC3=O)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C25H34N2O7/c1-32-25(31)19-9-7-18(8-10-19)20-16-21(34-23(17-20)33-15-3-2-14-28)24(30)26-11-5-13-27-12-4-6-22(27)29/h7-10,16,20,23,28H,2-6,11-15,17H2,1H3,(H,26,30)/t20-,23+/m1/s1
InChIKeyNZPGQCKJWRXJBP-OFNKIYASSA-N
MW474.55 g/mol
LogP2.10
Rot. Bonds12

About methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6670193) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID6670193
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Namemethyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)NCCCN3CCCC3=O)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C25H34N2O7/c1-32-25(31)19-9-7-18(8-10-19)20-16-21(34-23(17-20)33-15-3-2-14-28)24(30)26-11-5-13-27-12-4-6-22(27)29/h7-10,16,20,23,28H,2-6,11-15,17H2,1H3,(H,26,30)/t20-,23+/m1/s1
InChIKeyNZPGQCKJWRXJBP-OFNKIYASSA-N
XLogP2.10
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2R,4R)-6-[(4-chlorophenyl)methylcarbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 23892275
methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6670196
(2S,4S)-4-(9H-fluoren-1-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669041
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670649
methyl 4-[(2S,4S)-6-[2,2-dimethoxyethyl(methyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6668651
methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6669571
(2R,4R)-4-(4-fluorophenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930764
(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930850
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902826
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16682606
(2S,4S)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818436
(2S,4S)-4-(1-acetylindol-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670697

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6670193) is methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(C(=O)NCCCN3CCCC3=O)O[C@H](OCCCCO)C2)cc1.
What is the InChIKey of methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is NZPGQCKJWRXJBP-OFNKIYASSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-32-25(31)19-9-7-18(8-10-19)20-16-21(34-23(17-20)33-15-3-2-14-28)24(30)26-11-5-13-27-12-4-6-22(27)29/h7-10,16,20,23,28H,2-6,11-15,17H2,1H3,(H,26,30)/t20-,23+/m1/s1.
What are the key properties of methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 474.55 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-2-(4-hydroxybutoxy)-6-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6670193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).