tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate

C34H46N6O4 — CID 71129701

IUPACtert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
SMILESC[C@@H](C1=NCC(c2ccc(-c3ccc(-c4cnc([C@H](C)N(C)C(=O)OC(C)(C)C)[nH]4)cc3)cc2)N1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H46N6O4/c1-21(39(9)31(41)43-33(3,4)5)29-35-19-27(37-29)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28-20-36-30(38-28)22(2)40(10)32(42)44-34(6,7)8/h11-19,21-22,28H,20H2,1-10H3,(H,35,37)(H,36,38)/t21-,22-,28?/m0/s1
InChIKeyXKVKXMZCXAYULY-OHCBOFHFSA-N
MW602.78 g/mol
LogP6.97
Rot. Bonds7

About tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate

tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 71129701) has the molecular formula C34H46N6O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
PubChem CID71129701
Molecular FormulaC34H46N6O4
Molecular Weight602.78 g/mol
Exact Mass602.36
IUPAC Nametert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
SMILESC[C@@H](C1=NCC(c2ccc(-c3ccc(-c4cnc([C@H](C)N(C)C(=O)OC(C)(C)C)[nH]4)cc3)cc2)N1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H46N6O4/c1-21(39(9)31(41)43-33(3,4)5)29-35-19-27(37-29)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28-20-36-30(38-28)22(2)40(10)32(42)44-34(6,7)8/h11-19,21-22,28H,20H2,1-10H3,(H,35,37)(H,36,38)/t21-,22-,28?/m0/s1
InChIKeyXKVKXMZCXAYULY-OHCBOFHFSA-N
XLogP6.97
TPSA112.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl (2S)-2-[4-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 24810490
tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate
CID 123634840
tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate
CID 130415178
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-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930
tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 173480498
[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
tert-butyl-[(2S)-3-methyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]butyl]carbamic acid
CID 67146250
tert-butyl N-[5-(4-aminophenyl)-1H-imidazol-2-yl]-N-methylcarbamate
CID 90784928
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate
CID 159098546
3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878799

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate (CID 71129701) is tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate is C[C@@H](C1=NCC(c2ccc(-c3ccc(-c4cnc([C@H](C)N(C)C(=O)OC(C)(C)C)[nH]4)cc3)cc2)N1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The InChIKey is XKVKXMZCXAYULY-OHCBOFHFSA-N. The full InChI is InChI=1S/C34H46N6O4/c1-21(39(9)31(41)43-33(3,4)5)29-35-19-27(37-29)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28-20-36-30(38-28)22(2)40(10)32(42)44-34(6,7)8/h11-19,21-22,28H,20H2,1-10H3,(H,35,37)(H,36,38)/t21-,22-,28?/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 602.78 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 71129701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).