(3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid

C19H29N3O5 — CID 67941269

IUPAC(3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid
SMILESCCCCC(C(=O)OC)[C@]1(CC)C(=O)N(C(=O)O)C[C@@H]1Cc1cncn1C
InChIInChI=1S/C19H29N3O5/c1-5-7-8-15(16(23)27-4)19(6-2)13(9-14-10-20-12-21(14)3)11-22(17(19)24)18(25)26/h10,12-13,15H,5-9,11H2,1-4H3,(H,25,26)/t13-,15?,19+/m0/s1
InChIKeyXDFDPLWTIBJVQY-QCDCVFJWSA-N
MW379.46 g/mol
LogP2.47
Rot. Bonds8

About (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid

(3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid (PubChem CID 67941269) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid
PubChem CID67941269
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name(3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid
SMILESCCCCC(C(=O)OC)[C@]1(CC)C(=O)N(C(=O)O)C[C@@H]1Cc1cncn1C
InChIInChI=1S/C19H29N3O5/c1-5-7-8-15(16(23)27-4)19(6-2)13(9-14-10-20-12-21(14)3)11-22(17(19)24)18(25)26/h10,12-13,15H,5-9,11H2,1-4H3,(H,25,26)/t13-,15?,19+/m0/s1
InChIKeyXDFDPLWTIBJVQY-QCDCVFJWSA-N
XLogP2.47
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid (CID 67941269) is (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid is CCCCC(C(=O)OC)[C@]1(CC)C(=O)N(C(=O)O)C[C@@H]1Cc1cncn1C.
What is the InChIKey of (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid?
The InChIKey is XDFDPLWTIBJVQY-QCDCVFJWSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-5-7-8-15(16(23)27-4)19(6-2)13(9-14-10-20-12-21(14)3)11-22(17(19)24)18(25)26/h10,12-13,15H,5-9,11H2,1-4H3,(H,25,26)/t13-,15?,19+/m0/s1.
What are the key properties of (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid?
(3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethyl-3-(1-methoxy-1-oxohexan-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67941269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).