tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C13H23N7O5 — CID 155318155

IUPACtert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCCNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C13H23N7O5/c1-13(2,3)25-12(24)18-7-10(22)17-6-9(21)15-4-5-16-11(23)8-19-20-14/h4-8H2,1-3H3,(H,15,21)(H,16,23)(H,17,22)(H,18,24)
InChIKeyKWBJJIOOQUFVFV-UHFFFAOYSA-N
MW357.37 g/mol
LogP-0.83
Rot. Bonds9

About tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 155318155) has the molecular formula C13H23N7O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID155318155
Molecular FormulaC13H23N7O5
Molecular Weight357.37 g/mol
Exact Mass357.18
IUPAC Nametert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCCNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C13H23N7O5/c1-13(2,3)25-12(24)18-7-10(22)17-6-9(21)15-4-5-16-11(23)8-19-20-14/h4-8H2,1-3H3,(H,15,21)(H,16,23)(H,17,22)(H,18,24)
InChIKeyKWBJJIOOQUFVFV-UHFFFAOYSA-N
XLogP-0.83
TPSA174.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-[2-(2-azidoethylamino)ethyl]carbamate
CID 152561182
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
N-(2-acetamidoethyl)-2-azidoacetamide
CID 61374382
tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108570337
tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate
CID 154734307
tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537162
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 155318155) is tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCCNC(=O)CN=[N+]=[N-].
What is the InChIKey of tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is KWBJJIOOQUFVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N7O5/c1-13(2,3)25-12(24)18-7-10(22)17-6-9(21)15-4-5-16-11(23)8-19-20-14/h4-8H2,1-3H3,(H,15,21)(H,16,23)(H,17,22)(H,18,24).
What are the key properties of tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 357.37 g/mol, XLogP of -0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[2-[(2-azidoacetyl)amino]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155318155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).