tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate

C22H36N4O3 — CID 100662173

IUPACtert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1cccnc1)CN1CCC[C@@H](CCC(N)=O)C1
InChIInChI=1S/C22H36N4O3/c1-22(2,3)29-21(28)25-14-19(12-18-6-4-10-24-13-18)16-26-11-5-7-17(15-26)8-9-20(23)27/h4,6,10,13,17,19H,5,7-9,11-12,14-16H2,1-3H3,(H2,23,27)(H,25,28)/t17-,19-/m0/s1
InChIKeyGZLMZPRBQWCIEA-HKUYNNGSSA-N
MW404.56 g/mol
LogP2.74
Rot. Bonds9

About tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate

tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate (PubChem CID 100662173) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate
PubChem CID100662173
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Nametert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](Cc1cccnc1)CN1CCC[C@@H](CCC(N)=O)C1
InChIInChI=1S/C22H36N4O3/c1-22(2,3)29-21(28)25-14-19(12-18-6-4-10-24-13-18)16-26-11-5-7-17(15-26)8-9-20(23)27/h4,6,10,13,17,19H,5,7-9,11-12,14-16H2,1-3H3,(H2,23,27)(H,25,28)/t17-,19-/m0/s1
InChIKeyGZLMZPRBQWCIEA-HKUYNNGSSA-N
XLogP2.74
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-2-[(4-acetamidopiperidin-1-yl)methyl]-3-pyridin-3-ylpropyl]carbamate
CID 100662219
tert-butyl N-[(2S)-2-[[(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]-3-pyridin-3-ylpropyl]carbamate
CID 124742053
3-[1-(2-pyridin-3-ylacetyl)piperidin-3-yl]propanamide
CID 45225552
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl (2R)-2-[[2-(hydroxymethyl)-3-pyridin-3-ylpropyl]carbamoyl]azetidine-1-carboxylate
CID 122152765
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
3-[(3S)-1-[(2R)-2-methoxy-2-phenylethyl]piperidin-3-yl]propanamide
CID 124843943
tert-butyl N-[[3-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]carbamate
CID 155247579
tert-butyl N-[2-[[(1-methoxy-2-phenylpropan-2-yl)amino]methyl]-3-pyridin-3-ylpropyl]carbamate
CID 119052577
tert-butyl N-[2-[4-[[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methoxy]phenyl]ethyl]carbamate
CID 166791829
3-methyl-N-[2-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]ethyl]pyridine-4-carboxamide
CID 95229690
tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 155247565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate (CID 100662173) is tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate is CC(C)(C)OC(=O)NC[C@H](Cc1cccnc1)CN1CCC[C@@H](CCC(N)=O)C1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate?
The InChIKey is GZLMZPRBQWCIEA-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-22(2,3)29-21(28)25-14-19(12-18-6-4-10-24-13-18)16-26-11-5-7-17(15-26)8-9-20(23)27/h4,6,10,13,17,19H,5,7-9,11-12,14-16H2,1-3H3,(H2,23,27)(H,25,28)/t17-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate?
tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate has a molecular weight of 404.56 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[(3S)-3-(3-amino-3-oxopropyl)piperidin-1-yl]methyl]-3-pyridin-3-ylpropyl]carbamate is sourced from PubChem (CID 100662173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).