tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate

C18H35N5O3 — CID 89210204

IUPACtert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate
SMILESC/C(N)=N\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCCCN1
InChIInChI=1S/C18H35N5O3/c1-13(19)20-11-7-9-15(23-17(25)26-18(2,3)4)16(24)22-12-14-8-5-6-10-21-14/h14-15,21H,5-12H2,1-4H3,(H2,19,20)(H,22,24)(H,23,25)/t14?,15-/m0/s1
InChIKeyGNAAKQZBUVZEMR-LOACHALJSA-N
MW369.51 g/mol
LogP1.30
Rot. Bonds8

About tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate

tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate (PubChem CID 89210204) has the molecular formula C18H35N5O3 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate
PubChem CID89210204
Molecular FormulaC18H35N5O3
Molecular Weight369.51 g/mol
Exact Mass369.27
IUPAC Nametert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate
SMILESC/C(N)=N\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCCCN1
InChIInChI=1S/C18H35N5O3/c1-13(19)20-11-7-9-15(23-17(25)26-18(2,3)4)16(24)22-12-14-8-5-6-10-21-14/h14-15,21H,5-12H2,1-4H3,(H2,19,20)(H,22,24)(H,23,25)/t14?,15-/m0/s1
InChIKeyGNAAKQZBUVZEMR-LOACHALJSA-N
XLogP1.30
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate
CID 89492026
tert-butyl N-[5-(diaminomethylideneamino)-1-[(4-nitrocyclohexyl)amino]-1-oxopentan-2-yl]carbamate
CID 176596594
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
tert-butyl 4-[2-(1-aminoethylideneamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;hydrochloride
CID 146158897
tert-butyl N-[2-(piperidin-2-ylmethylamino)cycloheptyl]carbamate
CID 107244141
tert-butyl N-[[2-(piperidin-2-ylmethylamino)cyclopentyl]methyl]carbamate
CID 107251466
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
[[N'-[(4R)-4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamimidoyl]amino]-oxidoazanium
CID 122174077
tert-butyl N-[1-[2-(2-aminoethyldisulfanyl)ethylamino]-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxopentan-2-yl]carbamate
CID 88559431
2-(1-aminoethylideneamino)ethyl 6-[2-[2-[[6-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxymethyl]aziridin-1-yl]hexanoate
CID 91449090
tert-butyl N-[(2S)-5-cyclopentyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 166553850

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate (CID 89210204) is tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate is C/C(N)=N\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCCCN1.
What is the InChIKey of tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate?
The InChIKey is GNAAKQZBUVZEMR-LOACHALJSA-N. The full InChI is InChI=1S/C18H35N5O3/c1-13(19)20-11-7-9-15(23-17(25)26-18(2,3)4)16(24)22-12-14-8-5-6-10-21-14/h14-15,21H,5-12H2,1-4H3,(H2,19,20)(H,22,24)(H,23,25)/t14?,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate has a molecular weight of 369.51 g/mol, XLogP of 1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(piperidin-2-ylmethylamino)pentan-2-yl]carbamate is sourced from PubChem (CID 89210204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).