(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

C21H39BN2O4 — CID 163895121

IUPAC(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
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H39BN2O4/c1-13(2)15(5)19(26)24-12-10-11-16(24)18(25)23-17(14(3)4)22-27-20(6,7)21(8,9)28-22/h13-17H,10-12H2,1-9H3,(H,23,25)/t15-,16-,17?/m0/s1
InChIKeySUYURGBWZYHQEK-PYNWJHIZSA-N
MW394.37 g/mol
LogP3.04
Rot. Bonds6

About (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

(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 (PubChem CID 163895121) has the molecular formula C21H39BN2O4 and a molecular weight of 394.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163895121
Molecular FormulaC21H39BN2O4
Molecular Weight394.37 g/mol
Exact Mass394.30
IUPAC Name(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
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)C(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H39BN2O4/c1-13(2)15(5)19(26)24-12-10-11-16(24)18(25)23-17(14(3)4)22-27-20(6,7)21(8,9)28-22/h13-17H,10-12H2,1-9H3,(H,23,25)/t15-,16-,17?/m0/s1
InChIKeySUYURGBWZYHQEK-PYNWJHIZSA-N
XLogP3.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[3-methyl-1-[(2S)-2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid
CID 175160939
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 163895120
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2S)-1-[(2S)-2-hydroxypropanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 14607704
1-[2-(2-chloroacetyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 142234365
methyl (2R)-1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 79833510
N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide
CID 58753177
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
methyl 2-[[4-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-2-methyl-1-[(1R,3S,7R,9S)-3,10,10-trimethyl-4,6-dioxa-5-boratricyclo[7.1.1.03,7]undecan-5-yl]propyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetate
CID 176814522
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 123586300

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)C(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (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?
The InChIKey is SUYURGBWZYHQEK-PYNWJHIZSA-N. The full InChI is InChI=1S/C21H39BN2O4/c1-13(2)15(5)19(26)24-12-10-11-16(24)18(25)23-17(14(3)4)22-27-20(6,7)21(8,9)28-22/h13-17H,10-12H2,1-9H3,(H,23,25)/t15-,16-,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163895121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).