1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one

C19H32N4O2 — CID 167151026

IUPAC1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C19H32N4O2/c1-18(2,3)16(24)15-8-7-9-23(15)17(25)14(22-19(4,5)6)10-13-11-20-12-21-13/h11-12,14-15,22H,7-10H2,1-6H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyNHTRJRQCXPBXCL-GJZGRUSLSA-N
MW348.49 g/mol
LogP2.32
Rot. Bonds5

About 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one

1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 167151026) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID167151026
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C19H32N4O2/c1-18(2,3)16(24)15-8-7-9-23(15)17(25)14(22-19(4,5)6)10-13-11-20-12-21-13/h11-12,14-15,22H,7-10H2,1-6H3,(H,20,21)/t14-,15-/m0/s1
InChIKeyNHTRJRQCXPBXCL-GJZGRUSLSA-N
XLogP2.32
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(tert-butylamino)-1-(1H-imidazol-5-yl)-4,4-dimethylpentan-3-one
CID 59834188
(2S)-1-[3-(1H-imidazol-5-yl)-2-methylpropanoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136584494
2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218498
(2R)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 129359877
1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18490413
(2R)-1-[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 71464374
(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 11902898
1-[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18496118
acetic acid;(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 69031038
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18484921
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18496104
2-[[1-[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238418

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one (CID 167151026) is 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)C(C)(C)C.
What is the InChIKey of 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NHTRJRQCXPBXCL-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-18(2,3)16(24)15-8-7-9-23(15)17(25)14(22-19(4,5)6)10-13-11-20-12-21-13/h11-12,14-15,22H,7-10H2,1-6H3,(H,20,21)/t14-,15-/m0/s1.
What are the key properties of 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 348.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(2S)-2-(tert-butylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 167151026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).