(2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide

C17H32N4O3 — CID 139190267

IUPAC(2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)N[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C17H32N4O3/c1-11(2)10-13(20-16(24)18-6)19-14(22)12-8-7-9-21(12)15(23)17(3,4)5/h11-13H,7-10H2,1-6H3,(H,19,22)(H2,18,20,24)/t12-,13+/m0/s1
InChIKeyJYKCGGBCFAIWTR-QWHCGFSZSA-N
MW340.47 g/mol
LogP1.44
Rot. Bonds5

About (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide

(2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide (PubChem CID 139190267) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide
PubChem CID139190267
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Name(2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)N[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C17H32N4O3/c1-11(2)10-13(20-16(24)18-6)19-14(22)12-8-7-9-21(12)15(23)17(3,4)5/h11-13H,7-10H2,1-6H3,(H,19,22)(H2,18,20,24)/t12-,13+/m0/s1
InChIKeyJYKCGGBCFAIWTR-QWHCGFSZSA-N
XLogP1.44
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-2-carboxamide
CID 79031217
1-(2,2-dimethylpropanoyl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71328856
tert-butyl (2S)-2-[[(1S)-1-(dimethylcarbamoylamino)-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate
CID 135802796
(2R)-2-[[1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 80749163
1-(2,2-dimethylpropanoyl)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71328887
N-[1-(4-bromophenyl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55606366
tert-butyl (2S)-2-[[(1R)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutyl]carbamoyl]pyrrolidine-1-carboxylate
CID 139190272
1-(2,2-dimethyl-3-sulfanylpropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 163963935
4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721433
(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 102394151
(2S)-1-acetyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 89096348
N-(2,2-difluoro-3-hydroxypropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 104862896

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide (CID 139190267) is (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide is CNC(=O)N[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)C.
What is the InChIKey of (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide?
The InChIKey is JYKCGGBCFAIWTR-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-11(2)10-13(20-16(24)18-6)19-14(22)12-8-7-9-21(12)15(23)17(3,4)5/h11-13H,7-10H2,1-6H3,(H,19,22)(H2,18,20,24)/t12-,13+/m0/s1.
What are the key properties of (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide?
(2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-dimethylpropanoyl)-N-[(1R)-3-methyl-1-(methylcarbamoylamino)butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139190267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).