tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate

C18H30N4O3 — CID 19027342

IUPACtert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCN)C(=O)NCCc1ccccn1
InChIInChI=1S/C18H30N4O3/c1-18(2,3)25-17(24)22-15(9-4-6-11-19)16(23)21-13-10-14-8-5-7-12-20-14/h5,7-8,12,15H,4,6,9-11,13,19H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyXGGMMMIJVBLURD-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.76
Rot. Bonds9

About tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate

tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate (PubChem CID 19027342) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
PubChem CID19027342
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Nametert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCN)C(=O)NCCc1ccccn1
InChIInChI=1S/C18H30N4O3/c1-18(2,3)25-17(24)22-15(9-4-6-11-19)16(23)21-13-10-14-8-5-7-12-20-14/h5,7-8,12,15H,4,6,9-11,13,19H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyXGGMMMIJVBLURD-UHFFFAOYSA-N
XLogP1.76
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818
1-[(2-methylpropan-2-yl)oxy]-3-(2-pyridin-2-ylethyl)urea
CID 91316949
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl N-[1-(2-fluorophenyl)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate
CID 77156771
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
CID 144982934
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
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate (CID 19027342) is tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCN)C(=O)NCCc1ccccn1.
What is the InChIKey of tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate?
The InChIKey is XGGMMMIJVBLURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-18(2,3)25-17(24)22-15(9-4-6-11-19)16(23)21-13-10-14-8-5-7-12-20-14/h5,7-8,12,15H,4,6,9-11,13,19H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate?
tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 19027342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).