tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate

C24H28N4O4 — CID 77201538

IUPACtert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(CC(NC(=O)OC(C)(C)C)c3ccccc3)[nH]2)cc1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-23(30)28-19(16-8-6-5-7-9-16)14-21-25-15-20(27-21)17-10-12-18(13-11-17)26-22(29)31-4/h5-13,15,19H,14H2,1-4H3,(H,25,27)(H,26,29)(H,28,30)
InChIKeyDYYQZKDRLYWSRS-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate

tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate (PubChem CID 77201538) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
PubChem CID77201538
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(CC(NC(=O)OC(C)(C)C)c3ccccc3)[nH]2)cc1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)32-23(30)28-19(16-8-6-5-7-9-16)14-21-25-15-20(27-21)17-10-12-18(13-11-17)26-22(29)31-4/h5-13,15,19H,14H2,1-4H3,(H,25,27)(H,26,29)(H,28,30)
InChIKeyDYYQZKDRLYWSRS-UHFFFAOYSA-N
XLogP5.06
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201508
tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate
CID 66698513
methyl 3-[(2S)-2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 66938539
[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 141211064
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
benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 130414858
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59838366
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate
CID 20739798
tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
CID 140535621
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76693908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate (CID 77201538) is tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate is COC(=O)Nc1ccc(-c2cnc(CC(NC(=O)OC(C)(C)C)c3ccccc3)[nH]2)cc1.
What is the InChIKey of tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate?
The InChIKey is DYYQZKDRLYWSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(2,3)32-23(30)28-19(16-8-6-5-7-9-16)14-21-25-15-20(27-21)17-10-12-18(13-11-17)26-22(29)31-4/h5-13,15,19H,14H2,1-4H3,(H,25,27)(H,26,29)(H,28,30).
What are the key properties of tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate?
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 77201538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).