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

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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).