1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C22H37N3O6 — CID 3812419

IUPAC1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCCC2C(=O)O)CC1
InChIInChI=1S/C22H37N3O6/c1-14(2)13-16(23-21(30)31-22(3,4)5)19(27)24-11-8-15(9-12-24)18(26)25-10-6-7-17(25)20(28)29/h14-17H,6-13H2,1-5H3,(H,23,30)(H,28,29)
InChIKeyAAMNUUFZBKJWJD-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.24
Rot. Bonds6

About 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 3812419) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID3812419
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC Name1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCCC2C(=O)O)CC1
InChIInChI=1S/C22H37N3O6/c1-14(2)13-16(23-21(30)31-22(3,4)5)19(27)24-11-8-15(9-12-24)18(26)25-10-6-7-17(25)20(28)29/h14-17H,6-13H2,1-5H3,(H,23,30)(H,28,29)
InChIKeyAAMNUUFZBKJWJD-UHFFFAOYSA-N
XLogP2.24
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10709372
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873
(2R)-1-[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]piperidine-2-carboxylic acid
CID 177306387
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421
tert-butyl N-[(2R)-1-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7216765
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
CID 40872406
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175146052
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
(2S)-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]propanoic acid
CID 6351223

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 3812419) is 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCCC2C(=O)O)CC1.
What is the InChIKey of 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AAMNUUFZBKJWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O6/c1-14(2)13-16(23-21(30)31-22(3,4)5)19(27)24-11-8-15(9-12-24)18(26)25-10-6-7-17(25)20(28)29/h14-17H,6-13H2,1-5H3,(H,23,30)(H,28,29).
What are the key properties of 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 439.55 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3812419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).