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

C35H48N6O5 — CID 23626898

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC(=NCCCN1C(=O)N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H48N6O5/c1-34(2,3)45-31(42)37-30(38-32(43)46-35(4,5)6)36-22-15-23-40-28-21-14-13-20-27(28)29(26-18-11-8-12-19-26)39-41(33(40)44)24-25-16-9-7-10-17-25/h7,9-10,13-14,16-17,20-21,26H,8,11-12,15,18-19,22-24H2,1-6H3,(H2,36,37,38,42,43)
InChIKeyUUWRDQOTKBXLLE-UHFFFAOYSA-N
MW632.81 g/mol
LogP7.21
Rot. Bonds7

About 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

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 (PubChem CID 23626898) has the molecular formula C35H48N6O5 and a molecular weight of 632.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID23626898
Molecular FormulaC35H48N6O5
Molecular Weight632.81 g/mol
Exact Mass632.37
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC(=NCCCN1C(=O)N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H48N6O5/c1-34(2,3)45-31(42)37-30(38-32(43)46-35(4,5)6)36-22-15-23-40-28-21-14-13-20-27(28)29(26-18-11-8-12-19-26)39-41(33(40)44)24-25-16-9-7-10-17-25/h7,9-10,13-14,16-17,20-21,26H,8,11-12,15,18-19,22-24H2,1-6H3,(H2,36,37,38,42,43)
InChIKeyUUWRDQOTKBXLLE-UHFFFAOYSA-N
XLogP7.21
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
CID 11618776
1-(3-aminophenyl)-3-benzyl-5-cyclohexyl-1,3,4-benzotriazepin-2-one
CID 23626735
9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate
CID 132608456
3-benzyl-5-cyclohexyl-1-[4-[(5S)-6-cyclohexyl-4-oxo-5-(propylamino)hexyl]phenyl]-1,3,4-benzotriazepin-2-one
CID 143348330
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
1-(4-aminophenyl)-3-benzyl-5-cyclohexyl-7-(2-methylphenyl)-1,3,4-benzotriazepin-2-one
CID 69408036
3-benzyl-5-cyclohexyl-1-(3-nitrophenyl)-1,3,4-benzotriazepin-2-one
CID 23625469
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
3-[[2-[5-cyclohexyl-1-(2-ethoxy-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
CID 58584392
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-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]-N-[3-(1H-imidazol-2-yl)phenyl]acetamide
CID 90956048

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(=NCCCN1C(=O)N(Cc2ccccc2)N=C(C2CCCCC2)c2ccccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is UUWRDQOTKBXLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O5/c1-34(2,3)45-31(42)37-30(38-32(43)46-35(4,5)6)36-22-15-23-40-28-21-14-13-20-27(28)29(26-18-11-8-12-19-26)39-41(33(40)44)24-25-16-9-7-10-17-25/h7,9-10,13-14,16-17,20-21,26H,8,11-12,15,18-19,22-24H2,1-6H3,(H2,36,37,38,42,43).
What are the key properties of 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?
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 has a molecular weight of 632.81 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23626898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).