tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate

C23H36N6O4 — CID 123964798

IUPACtert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)N(CC(=O)N1CCCC1C#N)CC(=O)N1CCCC1C#N
InChIInChI=1S/C23H36N6O4/c1-22(2,3)33-21(32)26-16-23(4,5)27(14-19(30)28-10-6-8-17(28)12-24)15-20(31)29-11-7-9-18(29)13-25/h17-18H,6-11,14-16H2,1-5H3,(H,26,32)
InChIKeyMWRBEQKXRMQLIU-UHFFFAOYSA-N
MW460.58 g/mol
LogP1.62
Rot. Bonds7

About tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate

tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate (PubChem CID 123964798) has the molecular formula C23H36N6O4 and a molecular weight of 460.58 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate
PubChem CID123964798
Molecular FormulaC23H36N6O4
Molecular Weight460.58 g/mol
Exact Mass460.28
IUPAC Nametert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(C)N(CC(=O)N1CCCC1C#N)CC(=O)N1CCCC1C#N
InChIInChI=1S/C23H36N6O4/c1-22(2,3)33-21(32)26-16-23(4,5)27(14-19(30)28-10-6-8-17(28)12-24)15-20(31)29-11-7-9-18(29)13-25/h17-18H,6-11,14-16H2,1-5H3,(H,26,32)
InChIKeyMWRBEQKXRMQLIU-UHFFFAOYSA-N
XLogP1.62
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-ethyl-1-oxohexan-3-yl]carbamate
CID 91806899
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11224415
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate
CID 91330375
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate (CID 123964798) is tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(C)N(CC(=O)N1CCCC1C#N)CC(=O)N1CCCC1C#N.
What is the InChIKey of tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate?
The InChIKey is MWRBEQKXRMQLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O4/c1-22(2,3)33-21(32)26-16-23(4,5)27(14-19(30)28-10-6-8-17(28)12-24)15-20(31)29-11-7-9-18(29)13-25/h17-18H,6-11,14-16H2,1-5H3,(H,26,32).
What are the key properties of tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate?
tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate has a molecular weight of 460.58 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate is sourced from PubChem (CID 123964798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).