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

C36H47N5O6 — CID 69441157

IUPACtert-butyl N-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(NC(=O)CN2C(=O)N(CC(=O)C3(C)CCCC3)c3ccccc3N(C3CCCCC3)C2=O)c1
InChIInChI=1S/C36H47N5O6/c1-35(2,3)47-34(46)38(5)27-17-13-14-25(22-27)37-31(43)24-40-32(44)39(23-30(42)36(4)20-11-12-21-36)28-18-9-10-19-29(28)41(33(40)45)26-15-7-6-8-16-26/h9-10,13-14,17-19,22,26H,6-8,11-12,15-16,20-21,23-24H2,1-5H3,(H,37,43)
InChIKeyQUPRSSCIFVDVBL-UHFFFAOYSA-N
MW645.80 g/mol
LogP7.35
Rot. Bonds8

About tert-butyl N-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-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-(1-methylcyclopentyl)-2-oxoethyl]-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate (PubChem CID 69441157) 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-(1-methylcyclopentyl)-2-oxoethyl]-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate
PubChem CID69441157
Molecular FormulaC36H47N5O6
Molecular Weight645.80 g/mol
Exact Mass645.35
IUPAC Nametert-butyl N-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(NC(=O)CN2C(=O)N(CC(=O)C3(C)CCCC3)c3ccccc3N(C3CCCCC3)C2=O)c1
InChIInChI=1S/C36H47N5O6/c1-35(2,3)47-34(46)38(5)27-17-13-14-25(22-27)37-31(43)24-40-32(44)39(23-30(42)36(4)20-11-12-21-36)28-18-9-10-19-29(28)41(33(40)45)26-15-7-6-8-16-26/h9-10,13-14,17-19,22,26H,6-8,11-12,15-16,20-21,23-24H2,1-5H3,(H,37,43)
InChIKeyQUPRSSCIFVDVBL-UHFFFAOYSA-N
XLogP7.35
TPSA119.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-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-(1-methylcyclopentyl)-2-oxoethyl]-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate (CID 69441157) is tert-butyl N-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-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-(1-methylcyclopentyl)-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-(1-methylcyclopentyl)-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)C3(C)CCCC3)c3ccccc3N(C3CCCCC3)C2=O)c1.
What is the InChIKey of tert-butyl N-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate?
The InChIKey is QUPRSSCIFVDVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-35(2,3)47-34(46)38(5)27-17-13-14-25(22-27)37-31(43)24-40-32(44)39(23-30(42)36(4)20-11-12-21-36)28-18-9-10-19-29(28)41(33(40)45)26-15-7-6-8-16-26/h9-10,13-14,17-19,22,26H,6-8,11-12,15-16,20-21,23-24H2,1-5H3,(H,37,43).
What are the key properties of tert-butyl N-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-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-(1-methylcyclopentyl)-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-(1-methylcyclopentyl)-2-oxoethyl]-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 69441157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).