(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide

C17H32N4O — CID 11851249

IUPAC(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide
SMILESC[C@@H](NC(=O)[C@@H](NCc1nccn1C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32N4O/c1-12(16(2,3)4)20-15(22)14(17(5,6)7)19-11-13-18-9-10-21(13)8/h9-10,12,14,19H,11H2,1-8H3,(H,20,22)/t12-,14-/m1/s1
InChIKeyQOCLPFRRAGRCEM-TZMCWYRMSA-N
MW308.47 g/mol
LogP2.48
Rot. Bonds5

About (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide

(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide (PubChem CID 11851249) has the molecular formula C17H32N4O and a molecular weight of 308.47 g/mol. Its IUPAC name is (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide
PubChem CID11851249
Molecular FormulaC17H32N4O
Molecular Weight308.47 g/mol
Exact Mass308.26
IUPAC Name(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide
SMILESC[C@@H](NC(=O)[C@@H](NCc1nccn1C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H32N4O/c1-12(16(2,3)4)20-15(22)14(17(5,6)7)19-11-13-18-9-10-21(13)8/h9-10,12,14,19H,11H2,1-8H3,(H,20,22)/t12-,14-/m1/s1
InChIKeyQOCLPFRRAGRCEM-TZMCWYRMSA-N
XLogP2.48
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide?
The IUPAC name of (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide (CID 11851249) is (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide is C[C@@H](NC(=O)[C@@H](NCc1nccn1C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide?
The InChIKey is QOCLPFRRAGRCEM-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H32N4O/c1-12(16(2,3)4)20-15(22)14(17(5,6)7)19-11-13-18-9-10-21(13)8/h9-10,12,14,19H,11H2,1-8H3,(H,20,22)/t12-,14-/m1/s1.
What are the key properties of (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide?
(2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide has a molecular weight of 308.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-3,3-dimethylbutan-2-yl]-3,3-dimethyl-2-[(1-methylimidazol-2-yl)methylamino]butanamide is sourced from PubChem (CID 11851249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).