tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

C23H36N4O3 — CID 155247565

IUPACtert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12CCC(CNC(=O)[C@@H](N)Cc3cccnc3)(CC1)CC2
InChIInChI=1S/C23H36N4O3/c1-21(2,3)30-20(29)27-16-23-9-6-22(7-10-23,8-11-23)15-26-19(28)18(24)13-17-5-4-12-25-14-17/h4-5,12,14,18H,6-11,13,15-16,24H2,1-3H3,(H,26,28)(H,27,29)/t18-,22?,23?/m0/s1
InChIKeyFUKABLPJMZXUTP-NWLLBJEDSA-N
MW416.57 g/mol
LogP2.93
Rot. Bonds7

About tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate

tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (PubChem CID 155247565) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
PubChem CID155247565
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Nametert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12CCC(CNC(=O)[C@@H](N)Cc3cccnc3)(CC1)CC2
InChIInChI=1S/C23H36N4O3/c1-21(2,3)30-20(29)27-16-23-9-6-22(7-10-23,8-11-23)15-26-19(28)18(24)13-17-5-4-12-25-14-17/h4-5,12,14,18H,6-11,13,15-16,24H2,1-3H3,(H,26,28)(H,27,29)/t18-,22?,23?/m0/s1
InChIKeyFUKABLPJMZXUTP-NWLLBJEDSA-N
XLogP2.93
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]carbamate
CID 155247579
2-amino-N-ethyl-3-pyridin-3-ylpropanamide
CID 129276971
(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175691602
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 165439573
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 71185995
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride
CID 89350834
tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate
CID 100662219
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 61148036
tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate
CID 57158012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate (CID 155247565) is tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is CC(C)(C)OC(=O)NCC12CCC(CNC(=O)[C@@H](N)Cc3cccnc3)(CC1)CC2.
What is the InChIKey of tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
The InChIKey is FUKABLPJMZXUTP-NWLLBJEDSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-21(2,3)30-20(29)27-16-23-9-6-22(7-10-23,8-11-23)15-26-19(28)18(24)13-17-5-4-12-25-14-17/h4-5,12,14,18H,6-11,13,15-16,24H2,1-3H3,(H,26,28)(H,27,29)/t18-,22?,23?/m0/s1.
What are the key properties of tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate?
tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate has a molecular weight of 416.57 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate is sourced from PubChem (CID 155247565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).