tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C17H28N4O4 — CID 70967077

IUPACtert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1N=CC[C@H]1C(N)=O)C1CCCCC1
InChIInChI=1S/C17H28N4O4/c1-17(2,3)25-16(24)20-13(11-7-5-4-6-8-11)15(23)21-12(14(18)22)9-10-19-21/h10-13H,4-9H2,1-3H3,(H2,18,22)(H,20,24)/t12-,13-/m0/s1
InChIKeyIEEWWRQTSISLKT-STQMWFEESA-N
MW352.44 g/mol
LogP1.53
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 70967077) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID70967077
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Nametert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1N=CC[C@H]1C(N)=O)C1CCCCC1
InChIInChI=1S/C17H28N4O4/c1-17(2,3)25-16(24)20-13(11-7-5-4-6-8-11)15(23)21-12(14(18)22)9-10-19-21/h10-13H,4-9H2,1-3H3,(H2,18,22)(H,20,24)/t12-,13-/m0/s1
InChIKeyIEEWWRQTSISLKT-STQMWFEESA-N
XLogP1.53
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468
chloromethyl 2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 165440604
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
tert-butyl N-[1-cyclohexyl-2-(methylamino)prop-2-enyl]carbamate
CID 142933904
tert-butyl N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]carbamate
CID 67772156
tert-butyl N-(1-amino-3,3-dicyclohexyl-1-oxopropan-2-yl)carbamate
CID 175433446
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 70967077) is tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1N=CC[C@H]1C(N)=O)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is IEEWWRQTSISLKT-STQMWFEESA-N. The full InChI is InChI=1S/C17H28N4O4/c1-17(2,3)25-16(24)20-13(11-7-5-4-6-8-11)15(23)21-12(14(18)22)9-10-19-21/h10-13H,4-9H2,1-3H3,(H2,18,22)(H,20,24)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 352.44 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3S)-3-carbamoyl-3,4-dihydropyrazol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 70967077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).