tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C22H38N4O5 — CID 11224415

IUPACtert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC1C#N
InChIInChI=1S/C22H38N4O5/c1-21(2,3)30-19(28)24-13-9-7-12-17(25-20(29)31-22(4,5)6)18(27)26-14-10-8-11-16(26)15-23/h16-17H,7-14H2,1-6H3,(H,24,28)(H,25,29)/t16?,17-/m0/s1
InChIKeyGPPKVOOHFVALSC-DJNXLDHESA-N
MW438.57 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 11224415) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID11224415
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Nametert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC1C#N
InChIInChI=1S/C22H38N4O5/c1-21(2,3)30-19(28)24-13-9-7-12-17(25-20(29)31-22(4,5)6)18(27)26-14-10-8-11-16(26)15-23/h16-17H,7-14H2,1-6H3,(H,24,28)(H,25,29)/t16?,17-/m0/s1
InChIKeyGPPKVOOHFVALSC-DJNXLDHESA-N
XLogP3.48
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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 N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 139926580
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
CID 91150453
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate
CID 90826148
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
(2R)-1-(2-aminoheptanoyl)pyrrolidine-2-carbonitrile;6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(2R)-pyrrolidine-2-carbonitrile
CID 91276611
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 11224415) is tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC1C#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is GPPKVOOHFVALSC-DJNXLDHESA-N. The full InChI is InChI=1S/C22H38N4O5/c1-21(2,3)30-19(28)24-13-9-7-12-17(25-20(29)31-22(4,5)6)18(27)26-14-10-8-11-16(26)15-23/h16-17H,7-14H2,1-6H3,(H,24,28)(H,25,29)/t16?,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 11224415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).