tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate

C33H39N7O5 — CID 68835750

About tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate

tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate (PubChem CID 68835750) has the molecular formula C33H39N7O5 and a molecular weight of 613.72 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate
• PubChem CID: 68835750
• Molecular Formula: C33H39N7O5
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.30
• IUPAC Name: tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cccc(NC(=O)NCN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
• InChI: InChI=1S/C33H39N7O5/c1-32(2,3)27(41)20-39-26-17-9-8-15-24(26)28(25-16-10-11-18-34-25)37-40(30(39)43)21-35-29(42)36-22-13-12-14-23(19-22)38(7)31(44)45-33(4,5)6/h8-19H,20-21H2,1-7H3,(H2,35,36,42)
• InChIKey: DYESMOUEQUZJTQ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 136.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate (CID 68835750) is tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cccc(NC(=O)NCN2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.

What is the InChIKey of tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate?

The InChIKey is DYESMOUEQUZJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O5/c1-32(2,3)27(41)20-39-26-17-9-8-15-24(26)28(25-16-10-11-18-34-25)37-40(30(39)43)21-35-29(42)36-22-13-12-14-23(19-22)38(7)31(44)45-33(4,5)6/h8-19H,20-21H2,1-7H3,(H2,35,36,42).

What are the key properties of tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate?

tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate has a molecular weight of 613.72 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]methylcarbamoylamino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 68835750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).