tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate

C36H47N5O6 — CID 69442501

About tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate

tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate (PubChem CID 69442501) has the molecular formula C36H47N5O6 and a molecular weight of 645.80 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate
• PubChem CID: 69442501
• Molecular Formula: C36H47N5O6
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.35
• IUPAC Name: tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cccc(NC(=O)CN2C(=O)N(CC(=O)C3CCCCC3)c3ccccc3N(C3CCCCC3)C2=O)c1
• InChI: InChI=1S/C36H47N5O6/c1-36(2,3)47-35(46)38(4)28-19-13-16-26(22-28)37-32(43)24-40-33(44)39(23-31(42)25-14-7-5-8-15-25)29-20-11-12-21-30(29)41(34(40)45)27-17-9-6-10-18-27/h11-13,16,19-22,25,27H,5-10,14-15,17-18,23-24H2,1-4H3,(H,37,43)
• InChIKey: ZYQNYFILKDLZNG-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate (CID 69442501) is tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cccc(NC(=O)CN2C(=O)N(CC(=O)C3CCCCC3)c3ccccc3N(C3CCCCC3)C2=O)c1.

What is the InChIKey of tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate?

The InChIKey is ZYQNYFILKDLZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-36(2,3)47-35(46)38(4)28-19-13-16-26(22-28)37-32(43)24-40-33(44)39(23-31(42)25-14-7-5-8-15-25)29-20-11-12-21-30(29)41(34(40)45)27-17-9-6-10-18-27/h11-13,16,19-22,25,27H,5-10,14-15,17-18,23-24H2,1-4H3,(H,37,43).

What are the key properties of tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate?

tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate has a molecular weight of 645.80 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 69442501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).