tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate

C25H38N4O7 — CID 173318508

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate
SMILESCCC(=O)NNC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H38N4O7/c1-11-18(30)27-28-20(31)17-14-12-16(13-15-17)19(26-21(32)34-23(2,3)4)29(36-25(8,9)10)22(33)35-24(5,6)7/h12-15H,11H2,1-10H3,(H,27,30)(H,28,31)
InChIKeyREPCBTMBPIOZKB-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate (PubChem CID 173318508) has the molecular formula C25H38N4O7 and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate
PubChem CID173318508
Molecular FormulaC25H38N4O7
Molecular Weight506.60 g/mol
Exact Mass506.27
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate
SMILESCCC(=O)NNC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H38N4O7/c1-11-18(30)27-28-20(31)17-14-12-16(13-15-17)19(26-21(32)34-23(2,3)4)29(36-25(8,9)10)22(33)35-24(5,6)7/h12-15H,11H2,1-10H3,(H,27,30)(H,28,31)
InChIKeyREPCBTMBPIOZKB-UHFFFAOYSA-N
XLogP4.51
TPSA135.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.51
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 57093155
ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 54312800
sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 118704844
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamoyl]benzoic acid
CID 141383624
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
4-ethyl-N'-[1-[(2-methylpropan-2-yl)oxy]ethenyl]benzohydrazide
CID 89153390
tert-butyl N-[[4-[[4-[[4-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]carbamoyl]benzoyl]amino]anilino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843333
4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid
CID 168796424
3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 785401
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
1-N',6-N'-bis(4-tert-butylbenzoyl)hexanedihydrazide
CID 4209045

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate (CID 173318508) is tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate is CCC(=O)NNC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate?
The InChIKey is REPCBTMBPIOZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O7/c1-11-18(30)27-28-20(31)17-14-12-16(13-15-17)19(26-21(32)34-23(2,3)4)29(36-25(8,9)10)22(33)35-24(5,6)7/h12-15H,11H2,1-10H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate has a molecular weight of 506.60 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxy]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-[4-[(propanoylamino)carbamoyl]phenyl]carbonimidoyl]carbamate is sourced from PubChem (CID 173318508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).