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

C24H31ClN4O5 — CID 66938799

IUPACtert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(CC(NC(=O)OC(C)(C)C)C3CCC(=O)CC3)[nH]c2Cl)cc1
InChIInChI=1S/C24H31ClN4O5/c1-24(2,3)34-23(32)27-18(14-7-11-17(30)12-8-14)13-19-28-20(21(25)29-19)15-5-9-16(10-6-15)26-22(31)33-4/h5-6,9-10,14,18H,7-8,11-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)
InChIKeyBQUYMKFAWFMYNE-UHFFFAOYSA-N
MW490.99 g/mol
LogP5.10
Rot. Bonds6

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

tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate (PubChem CID 66938799) has the molecular formula C24H31ClN4O5 and a molecular weight of 490.99 g/mol. Its IUPAC name is tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate
PubChem CID66938799
Molecular FormulaC24H31ClN4O5
Molecular Weight490.99 g/mol
Exact Mass490.20
IUPAC Nametert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(CC(NC(=O)OC(C)(C)C)C3CCC(=O)CC3)[nH]c2Cl)cc1
InChIInChI=1S/C24H31ClN4O5/c1-24(2,3)34-23(32)27-18(14-7-11-17(30)12-8-14)13-19-28-20(21(25)29-19)15-5-9-16(10-6-15)26-22(31)33-4/h5-6,9-10,14,18H,7-8,11-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29)
InChIKeyBQUYMKFAWFMYNE-UHFFFAOYSA-N
XLogP5.10
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate
CID 59151723
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-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
CID 66938490
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 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 76693908
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
methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 140675133
tert-butyl N-[2-(6-chloro-3-pyridinyl)-1-cyclobutylethyl]carbamate
CID 155702899
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
CID 58911914
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
2-[2-amino-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 67211900

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate (CID 66938799) is tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate is COC(=O)Nc1ccc(-c2nc(CC(NC(=O)OC(C)(C)C)C3CCC(=O)CC3)[nH]c2Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate?
The InChIKey is BQUYMKFAWFMYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O5/c1-24(2,3)34-23(32)27-18(14-7-11-17(30)12-8-14)13-19-28-20(21(25)29-19)15-5-9-16(10-6-15)26-22(31)33-4/h5-6,9-10,14,18H,7-8,11-13H2,1-4H3,(H,26,31)(H,27,32)(H,28,29).
What are the key properties of tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate?
tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate has a molecular weight of 490.99 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate is sourced from PubChem (CID 66938799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).