(2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C21H36N4O4 — CID 102394153

IUPAC(2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C21H36N4O4/c1-13(2)16(18(27)22-6)23-17(26)14-9-7-11-24(14)19(28)15-10-8-12-25(15)20(29)21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,27)(H,23,26)/t14-,15+,16+/m1/s1
InChIKeyKGBDOYJPCIKWLG-PMPSAXMXSA-N
MW408.54 g/mol
LogP0.90
Rot. Bonds5

About (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102394153) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID102394153
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C21H36N4O4/c1-13(2)16(18(27)22-6)23-17(26)14-9-7-11-24(14)19(28)15-10-8-12-25(15)20(29)21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,27)(H,23,26)/t14-,15+,16+/m1/s1
InChIKeyKGBDOYJPCIKWLG-PMPSAXMXSA-N
XLogP0.90
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Melanostatin
CID 92910
Elastins
CID 439221
(2S)-aminobutyryl-L-proline isobutylamide
CID 11499834
L-valyl-L-proline hexylamide
CID 11623539
L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide
CID 23646361
Tasidotin Hydrochloride
CID 11479259
(2S)-aminobutyryl-L-proline-(2S)-methylbutylamide
CID 11623159
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(cyclopropylmethyl)pyrrolidine-2-carboxamide
CID 11151918
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 11417324
L-valyl-L-prolinamide
CID 11615440
(2S)-1-[(2S,3R)-3-methyl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 44315585
(S)-1-((S)-2-amino-3-methylbutanoyl)-N-butylpyrrolidine-2-carboxamide
CID 9970317

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 102394153) is (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C(C)(C)C)C(C)C.
What is the InChIKey of (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KGBDOYJPCIKWLG-PMPSAXMXSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-13(2)16(18(27)22-6)23-17(26)14-9-7-11-24(14)19(28)15-10-8-12-25(15)20(29)21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,27)(H,23,26)/t14-,15+,16+/m1/s1.
What are the key properties of (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102394153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).