tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C39H48N6O5 — CID 135796740

IUPACtert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(CN2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H48N6O5/c1-38(2,3)49-35(46)41-34(42-36(47)50-39(4,5)6)40-30-23-21-28(22-24-30)25-44-32-20-14-13-19-31(32)33(29-17-11-8-12-18-29)43-45(37(44)48)26-27-15-9-7-10-16-27/h7,9-10,13-16,19-24,29H,8,11-12,17-18,25-26H2,1-6H3,(H2,40,41,42,46,47)
InChIKeySMYZGZZWINSEFU-UHFFFAOYSA-N
MW680.85 g/mol
LogP8.65
Rot. Bonds6

About tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 135796740) has the molecular formula C39H48N6O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID135796740
Molecular FormulaC39H48N6O5
Molecular Weight680.85 g/mol
Exact Mass680.37
IUPAC Nametert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccc(CN2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H48N6O5/c1-38(2,3)49-35(46)41-34(42-36(47)50-39(4,5)6)40-30-23-21-28(22-24-30)25-44-32-20-14-13-19-31(32)33(29-17-11-8-12-18-29)43-45(37(44)48)26-27-15-9-7-10-16-27/h7,9-10,13-16,19-24,29H,8,11-12,17-18,25-26H2,1-6H3,(H2,40,41,42,46,47)
InChIKeySMYZGZZWINSEFU-UHFFFAOYSA-N
XLogP8.65
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[N'-[3-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 23626898
1-(3-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one
CID 23626735
ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
CID 11618776
3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625469
3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one
CID 143348330
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
CID 69408036
tert-butyl 2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetate
CID 16732304
N-[4-[5-cyclohexyl-2-oxo-3-[(2-phenylphenyl)methyl]-1,3,4-benzotriazepin-1-yl]phenyl]-3-methyl-2-(methylamino)butanamide
CID 69407842
3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
CID 58584392
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
3-[[2-[5-cyclohexyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]-5-(methylamino)benzoic acid
CID 150821992
2-[3-[[2-[5-cyclohexyl-1-[2-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]acetic acid
CID 58584397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 135796740) is tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=Nc1ccc(CN2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is SMYZGZZWINSEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O5/c1-38(2,3)49-35(46)41-34(42-36(47)50-39(4,5)6)40-30-23-21-28(22-24-30)25-44-32-20-14-13-19-31(32)33(29-17-11-8-12-18-29)43-45(37(44)48)26-27-15-9-7-10-16-27/h7,9-10,13-16,19-24,29H,8,11-12,17-18,25-26H2,1-6H3,(H2,40,41,42,46,47).
What are the key properties of tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 680.85 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[4-[(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)methyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 135796740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).