(2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C18H28N4O2 — CID 75411368

IUPAC(2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](CC(C)C)N1CCC[C@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C18H28N4O2/c1-13(2)11-16(17(23)19-3)22-10-4-5-15(22)18(24)21-12-14-6-8-20-9-7-14/h6-9,13,15-16H,4-5,10-12H2,1-3H3,(H,19,23)(H,21,24)/t15-,16+/m0/s1
InChIKeyKTFDNKTZZRAEKO-JKSUJKDBSA-N
MW332.45 g/mol
LogP1.32
Rot. Bonds7

About (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 75411368) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID75411368
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](CC(C)C)N1CCC[C@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C18H28N4O2/c1-13(2)11-16(17(23)19-3)22-10-4-5-15(22)18(24)21-12-14-6-8-20-9-7-14/h6-9,13,15-16H,4-5,10-12H2,1-3H3,(H,19,23)(H,21,24)/t15-,16+/m0/s1
InChIKeyKTFDNKTZZRAEKO-JKSUJKDBSA-N
XLogP1.32
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 413
CR665
CID 25030387
Kdoam-25
CID 91810435
Demethylcotinine
CID 92223
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3,3-dimethyl-1-[(2S)-2-[5-(pyridin-3-yl)pentanoyl]pyrrolidin-1-yl]pentane-1,2-dione
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Ari-3099
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(2S)-2-amino-1-piperidin-1-yl-4-(pyridin-4-ylmethylamino)butan-1-one
CID 11346439
Ethanediamide, N,N'-bis(4-pyridinylmethyl)-
CID 3121386
N-{2-methyl-1-[(pyridin-4-ylamino)carbonyl]propyl}cyclohexanecarboxamide
CID 3240382
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-3-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895787
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-[4-(pyridin-4-yl)phenyl]propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895788

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 75411368) is (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is CNC(=O)[C@@H](CC(C)C)N1CCC[C@H]1C(=O)NCc1ccncc1.
What is the InChIKey of (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is KTFDNKTZZRAEKO-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13(2)11-16(17(23)19-3)22-10-4-5-15(22)18(24)21-12-14-6-8-20-9-7-14/h6-9,13,15-16H,4-5,10-12H2,1-3H3,(H,19,23)(H,21,24)/t15-,16+/m0/s1.
What are the key properties of (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 75411368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).