(2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide

C21H39N5O — CID 54582860

IUPAC(2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
SMILESCCC[C@H](NCCC(C)C)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C21H39N5O/c1-6-9-18(22-11-10-17(2)3)20(27)24-19-14-26(16-23-19)21(4,5)15-25-12-7-8-13-25/h14,16-18,22H,6-13,15H2,1-5H3,(H,24,27)/t18-/m0/s1
InChIKeyUQOVKJIOGKKWIX-SFHVURJKSA-N
MW377.58 g/mol
LogP3.46
Rot. Bonds11

About (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide

(2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide (PubChem CID 54582860) has the molecular formula C21H39N5O and a molecular weight of 377.58 g/mol. Its IUPAC name is (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
PubChem CID54582860
Molecular FormulaC21H39N5O
Molecular Weight377.58 g/mol
Exact Mass377.32
IUPAC Name(2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide
SMILESCCC[C@H](NCCC(C)C)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1
InChIInChI=1S/C21H39N5O/c1-6-9-18(22-11-10-17(2)3)20(27)24-19-14-26(16-23-19)21(4,5)15-25-12-7-8-13-25/h14,16-18,22H,6-13,15H2,1-5H3,(H,24,27)/t18-/m0/s1
InChIKeyUQOVKJIOGKKWIX-SFHVURJKSA-N
XLogP3.46
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
The IUPAC name of (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide (CID 54582860) is (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
The canonical SMILES for (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide is CCC[C@H](NCCC(C)C)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1.
What is the InChIKey of (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
The InChIKey is UQOVKJIOGKKWIX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H39N5O/c1-6-9-18(22-11-10-17(2)3)20(27)24-19-14-26(16-23-19)21(4,5)15-25-12-7-8-13-25/h14,16-18,22H,6-13,15H2,1-5H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide?
(2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide has a molecular weight of 377.58 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylbutylamino)-N-[1-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)imidazol-4-yl]pentanamide is sourced from PubChem (CID 54582860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).