N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate

C25H44N12O3 — CID 118387785

IUPACN-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate
SMILESCC(C)(C)N(CCCNC(=O)CCCn1cc(CN(CCCN=[N+]=N)Cc2cn(C(C)(C)C)nn2)nn1)C(=O)[O-]
InChIInChI=1S/C25H44N12O3/c1-24(2,3)36(23(39)40)15-8-11-27-22(38)10-7-14-35-18-20(29-32-35)16-34(13-9-12-28-31-26)17-21-19-37(33-30-21)25(4,5)6/h18-19,26H,7-17H2,1-6H3,(H-,27,38,39,40)
InChIKeySNOJEWYLGKTLQI-UHFFFAOYSA-N
MW560.71 g/mol
LogP1.30
Rot. Bonds16

About N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate

N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate (PubChem CID 118387785) has the molecular formula C25H44N12O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate
PubChem CID118387785
Molecular FormulaC25H44N12O3
Molecular Weight560.71 g/mol
Exact Mass560.37
IUPAC NameN-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate
SMILESCC(C)(C)N(CCCNC(=O)CCCn1cc(CN(CCCN=[N+]=N)Cc2cn(C(C)(C)C)nn2)nn1)C(=O)[O-]
InChIInChI=1S/C25H44N12O3/c1-24(2,3)36(23(39)40)15-8-11-27-22(38)10-7-14-35-18-20(29-32-35)16-34(13-9-12-28-31-26)17-21-19-37(33-30-21)25(4,5)6/h18-19,26H,7-17H2,1-6H3,(H-,27,38,39,40)
InChIKeySNOJEWYLGKTLQI-UHFFFAOYSA-N
XLogP1.30
TPSA187.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate?
The IUPAC name of N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate (CID 118387785) is N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate is CC(C)(C)N(CCCNC(=O)CCCn1cc(CN(CCCN=[N+]=N)Cc2cn(C(C)(C)C)nn2)nn1)C(=O)[O-].
What is the InChIKey of N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate?
The InChIKey is SNOJEWYLGKTLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N12O3/c1-24(2,3)36(23(39)40)15-8-11-27-22(38)10-7-14-35-18-20(29-32-35)16-34(13-9-12-28-31-26)17-21-19-37(33-30-21)25(4,5)6/h18-19,26H,7-17H2,1-6H3,(H-,27,38,39,40).
What are the key properties of N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate?
N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate has a molecular weight of 560.71 g/mol, XLogP of 1.30, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[3-[4-[4-[[(1-tert-butyltriazol-4-yl)methyl-[3-(iminoazaniumylideneamino)propyl]amino]methyl]triazol-1-yl]butanoylamino]propyl]carbamate is sourced from PubChem (CID 118387785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).