tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate

C37H50N8O4 — CID 123358140

IUPACtert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate
SMILESCC(C)(C)OC(=O)N=CC(c1ncc(-c2cnc(-c3ccc(-c4cnc(C(NC(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)nc2)[nH]1)C(C)(C)C
InChIInChI=1S/C37H50N8O4/c1-34(2,3)25(19-42-32(46)48-36(7,8)9)30-40-21-27(43-30)24-17-38-29(39-18-24)23-15-13-22(14-16-23)26-20-41-31(44-26)28(35(4,5)6)45-33(47)49-37(10,11)12/h13-21,25,28H,1-12H3,(H,40,43)(H,41,44)(H,45,47)
InChIKeyJNPBLGXZWOZKCT-UHFFFAOYSA-N
MW670.86 g/mol
LogP8.67
Rot. Bonds7

About tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate

tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate (PubChem CID 123358140) has the molecular formula C37H50N8O4 and a molecular weight of 670.86 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate
PubChem CID123358140
Molecular FormulaC37H50N8O4
Molecular Weight670.86 g/mol
Exact Mass670.40
IUPAC Nametert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate
SMILESCC(C)(C)OC(=O)N=CC(c1ncc(-c2cnc(-c3ccc(-c4cnc(C(NC(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)nc2)[nH]1)C(C)(C)C
InChIInChI=1S/C37H50N8O4/c1-34(2,3)25(19-42-32(46)48-36(7,8)9)30-40-21-27(43-30)24-17-38-29(39-18-24)23-15-13-22(14-16-23)26-20-41-31(44-26)28(35(4,5)6)45-33(47)49-37(10,11)12/h13-21,25,28H,1-12H3,(H,40,43)(H,41,44)(H,45,47)
InChIKeyJNPBLGXZWOZKCT-UHFFFAOYSA-N
XLogP8.67
TPSA160.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate with MolForge

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Related Compounds

tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate
CID 123955474
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 71125759
N-[1-[5-[4-[5-[2-[1-[(5,5-difluoro-2-methyloxane-2-carbonyl)amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-5,5-difluoro-2-methyloxane-2-carboxamide
CID 123232449
tert-butyl N-[1-[6-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 123518686
[1-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[2-(dimethylcarbamoyloxy)-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-(1-methylcyclopropyl)-1-oxopropan-2-yl] N,N-dimethylcarbamate
CID 135301315
2-hydroxy-N-[1-[5-[4-[4-[2-[1-[[2-hydroxy-2-(1-methylcyclopropyl)propanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(1-methylcyclopropyl)propanamide
CID 123863270
methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 66938539
tert-butyl N-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 70877773
2-(cyclohexen-1-yl)-N-[1-[5-[4-[4-[2-[1-[[2-(cyclohexen-1-yl)-2-methylpropanoyl]amino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-methylpropanamide
CID 123460425
tert-butyl N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-amino-2-methylpropyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
CID 158181875
tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 102970557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate (CID 123358140) is tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate is CC(C)(C)OC(=O)N=CC(c1ncc(-c2cnc(-c3ccc(-c4cnc(C(NC(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)nc2)[nH]1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate?
The InChIKey is JNPBLGXZWOZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N8O4/c1-34(2,3)25(19-42-32(46)48-36(7,8)9)30-40-21-27(43-30)24-17-38-29(39-18-24)23-15-13-22(14-16-23)26-20-41-31(44-26)28(35(4,5)6)45-33(47)49-37(10,11)12/h13-21,25,28H,1-12H3,(H,40,43)(H,41,44)(H,45,47).
What are the key properties of tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate?
tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate has a molecular weight of 670.86 g/mol, XLogP of 8.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[2-[4-[2-[2,2-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]-3,3-dimethylbutylidene]carbamate is sourced from PubChem (CID 123358140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).