(2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide

C17H27N5O3 — CID 72839804

IUPAC(2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide
SMILESCCC(=O)N[C@@H]1C[C@@H](C(=O)N(CC)CC)N(C(=O)c2cncn2C)C1
InChIInChI=1S/C17H27N5O3/c1-5-15(23)19-12-8-13(16(24)21(6-2)7-3)22(10-12)17(25)14-9-18-11-20(14)4/h9,11-13H,5-8,10H2,1-4H3,(H,19,23)/t12-,13+/m1/s1
InChIKeyNVVDAHBLLXYNEU-OLZOCXBDSA-N
MW349.44 g/mol
LogP0.40
Rot. Bonds6

About (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide

(2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide (PubChem CID 72839804) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide
PubChem CID72839804
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name(2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide
SMILESCCC(=O)N[C@@H]1C[C@@H](C(=O)N(CC)CC)N(C(=O)c2cncn2C)C1
InChIInChI=1S/C17H27N5O3/c1-5-15(23)19-12-8-13(16(24)21(6-2)7-3)22(10-12)17(25)14-9-18-11-20(14)4/h9,11-13H,5-8,10H2,1-4H3,(H,19,23)/t12-,13+/m1/s1
InChIKeyNVVDAHBLLXYNEU-OLZOCXBDSA-N
XLogP0.40
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N,N-diethyl-1-(4-fluorobenzoyl)-4-[(2-methoxyacetyl)amino]pyrrolidine-2-carboxamide
CID 72837789
N-[(3R,5S)-1-(cyclobutanecarbonyl)-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72924058
(2S,4R)-4-[(2-ethoxyacetyl)amino]-N,N-diethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
CID 72884874
(2S,4R)-N,N-diethyl-4-[(2-propan-2-yloxyacetyl)amino]-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide
CID 72846828
N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 72854792
N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72844470
[3-(ethylamino)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103510154
(2S,4S)-1-(2-acetamido-1,3-thiazole-5-carbonyl)-4-amino-N,N-diethylpyrrolidine-2-carboxamide
CID 56720064
N-[(3R,5S)-5-(diethylcarbamoyl)-1-propylpyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
CID 72873267
(3,4-dimethylcyclohexyl)-(3-methylimidazol-4-yl)methanone
CID 82895467
[3-(aminomethyl)azetidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103512267
methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate
CID 103511735

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide (CID 72839804) is (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide is CCC(=O)N[C@@H]1C[C@@H](C(=O)N(CC)CC)N(C(=O)c2cncn2C)C1.
What is the InChIKey of (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is NVVDAHBLLXYNEU-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-5-15(23)19-12-8-13(16(24)21(6-2)7-3)22(10-12)17(25)14-9-18-11-20(14)4/h9,11-13H,5-8,10H2,1-4H3,(H,19,23)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide?
(2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,N-diethyl-1-(3-methylimidazole-4-carbonyl)-4-(propanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72839804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).