tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C25H40N6O6 — CID 134149398

IUPACtert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)COn1nnc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C25H40N6O6/c1-24(2,3)36-22(33)27-15-11-17-30(23(34)37-25(4,5)6)16-10-9-14-26-21(32)18-35-31-20-13-8-7-12-19(20)28-29-31/h7-8,12-13H,9-11,14-18H2,1-6H3,(H,26,32)(H,27,33)
InChIKeyUXNGORWZVZGGJM-UHFFFAOYSA-N
MW520.63 g/mol
LogP2.91
Rot. Bonds12

About tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 134149398) has the molecular formula C25H40N6O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID134149398
Molecular FormulaC25H40N6O6
Molecular Weight520.63 g/mol
Exact Mass520.30
IUPAC Nametert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)COn1nnc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C25H40N6O6/c1-24(2,3)36-22(33)27-15-11-17-30(23(34)37-25(4,5)6)16-10-9-14-26-21(32)18-35-31-20-13-8-7-12-19(20)28-29-31/h7-8,12-13H,9-11,14-18H2,1-6H3,(H,26,32)(H,27,33)
InChIKeyUXNGORWZVZGGJM-UHFFFAOYSA-N
XLogP2.91
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 134149398) is tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCCNC(=O)COn1nnc2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is UXNGORWZVZGGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O6/c1-24(2,3)36-22(33)27-15-11-17-30(23(34)37-25(4,5)6)16-10-9-14-26-21(32)18-35-31-20-13-8-7-12-19(20)28-29-31/h7-8,12-13H,9-11,14-18H2,1-6H3,(H,26,32)(H,27,33).
What are the key properties of tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(benzotriazol-1-yloxy)acetyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 134149398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).