(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide

C17H30N2O3 — CID 163895120

IUPAC(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C17H30N2O3/c1-10(2)12(5)17(22)19-9-7-8-14(19)16(21)18-15(11(3)4)13(6)20/h10-12,14-15H,7-9H2,1-6H3,(H,18,21)/t12-,14-,15-/m0/s1
InChIKeyBQHPIPGQURPOTR-QEJZJMRPSA-N
MW310.44 g/mol
LogP2.00
Rot. Bonds6

About (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 163895120) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID163895120
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)C(C)C)C(C)C
InChIInChI=1S/C17H30N2O3/c1-10(2)12(5)17(22)19-9-7-8-14(19)16(21)18-15(11(3)4)13(6)20/h10-12,14-15H,7-9H2,1-6H3,(H,18,21)/t12-,14-,15-/m0/s1
InChIKeyBQHPIPGQURPOTR-QEJZJMRPSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 163895121
(2S)-1-[(2S)-2-hydroxypropanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 14607704
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10790173
1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 142234365
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
methyl (2R)-1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 79833510
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18260465
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18751083

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 163895120) is (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide is CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)C(C)C)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is BQHPIPGQURPOTR-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-10(2)12(5)17(22)19-9-7-8-14(19)16(21)18-15(11(3)4)13(6)20/h10-12,14-15H,7-9H2,1-6H3,(H,18,21)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 310.44 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163895120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).