tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate

C36H46Cl2N6O4 — CID 123251841

IUPACtert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)c1nc(-c2ccc(-c3ccc(-c4nc(C(NC(=O)OC(C)(C)C)C(C)C)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1
InChIInChI=1S/C36H46Cl2N6O4/c1-19(2)25(41-33(45)47-35(5,6)7)31-39-27(29(37)43-31)23-15-11-21(12-16-23)22-13-17-24(18-14-22)28-30(38)44-32(40-28)26(20(3)4)42-34(46)48-36(8,9)10/h11-20,25-26H,1-10H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyDCGLMDJYZGGJEW-UHFFFAOYSA-N
MW697.71 g/mol
LogP9.88
Rot. Bonds9

About tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate

tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 123251841) has the molecular formula C36H46Cl2N6O4 and a molecular weight of 697.71 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
PubChem CID123251841
Molecular FormulaC36H46Cl2N6O4
Molecular Weight697.71 g/mol
Exact Mass696.30
IUPAC Nametert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)c1nc(-c2ccc(-c3ccc(-c4nc(C(NC(=O)OC(C)(C)C)C(C)C)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1
InChIInChI=1S/C36H46Cl2N6O4/c1-19(2)25(41-33(45)47-35(5,6)7)31-39-27(29(37)43-31)23-15-11-21(12-16-23)22-13-17-24(18-14-22)28-30(38)44-32(40-28)26(20(3)4)42-34(46)48-36(8,9)10/h11-20,25-26H,1-10H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyDCGLMDJYZGGJEW-UHFFFAOYSA-N
XLogP9.88
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.71
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)-2-methylpropyl]carbamate
CID 58783549
benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76693908
tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
CID 66938490
tert-butyl N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propyl]carbamate
CID 102970009
tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201508
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 76693820
tert-butyl N-[(1S)-2-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]propyl]carbamate
CID 102970448
tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 90960193
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-[(1S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 66938572
tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate
CID 66938799
ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate
CID 66938704

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate (CID 123251841) is tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)c1nc(-c2ccc(-c3ccc(-c4nc(C(NC(=O)OC(C)(C)C)C(C)C)[nH]c4Cl)cc3)cc2)c(Cl)[nH]1.
What is the InChIKey of tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?
The InChIKey is DCGLMDJYZGGJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46Cl2N6O4/c1-19(2)25(41-33(45)47-35(5,6)7)31-39-27(29(37)43-31)23-15-11-21(12-16-23)22-13-17-24(18-14-22)28-30(38)44-32(40-28)26(20(3)4)42-34(46)48-36(8,9)10/h11-20,25-26H,1-10H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46).
What are the key properties of tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate?
tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 697.71 g/mol, XLogP of 9.88, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 123251841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).