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

C22H27ClN6O4 — CID 66938490

IUPACtert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cnn(C)c3)NC(=O)OC(C)(C)C)[nH]c2Cl)cc1
InChIInChI=1S/C22H27ClN6O4/c1-22(2,3)33-21(31)26-16(10-13-11-24-29(4)12-13)19-27-17(18(23)28-19)14-6-8-15(9-7-14)25-20(30)32-5/h6-9,11-12,16H,10H2,1-5H3,(H,25,30)(H,26,31)(H,27,28)/t16-/m0/s1
InChIKeyLKWPHMLEQKFEEV-INIZCTEOSA-N
MW474.95 g/mol
LogP4.45
Rot. Bonds6

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

tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate (PubChem CID 66938490) has the molecular formula C22H27ClN6O4 and a molecular weight of 474.95 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
PubChem CID66938490
Molecular FormulaC22H27ClN6O4
Molecular Weight474.95 g/mol
Exact Mass474.18
IUPAC Nametert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc([C@H](Cc3cnn(C)c3)NC(=O)OC(C)(C)C)[nH]c2Cl)cc1
InChIInChI=1S/C22H27ClN6O4/c1-22(2,3)33-21(31)26-16(10-13-11-24-29(4)12-13)19-27-17(18(23)28-19)14-6-8-15(9-7-14)25-20(30)32-5/h6-9,11-12,16H,10H2,1-5H3,(H,25,30)(H,26,31)(H,27,28)/t16-/m0/s1
InChIKeyLKWPHMLEQKFEEV-INIZCTEOSA-N
XLogP4.45
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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)-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-phenylethyl]carbamate
CID 77201508
methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66938725
methyl N-[4-[5-chloro-2-[1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66938724
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-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 59559755
tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate
CID 59151723
tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(4-oxocyclohexyl)ethyl]carbamate
CID 66938799
[5-[(2S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]ethyl]-2,3-dihydro-1H-inden-2-yl] acetate
CID 67211891
tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 90960193
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate (CID 66938490) is tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3cnn(C)c3)NC(=O)OC(C)(C)C)[nH]c2Cl)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate?
The InChIKey is LKWPHMLEQKFEEV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27ClN6O4/c1-22(2,3)33-21(31)26-16(10-13-11-24-29(4)12-13)19-27-17(18(23)28-19)14-6-8-15(9-7-14)25-20(30)32-5/h6-9,11-12,16H,10H2,1-5H3,(H,25,30)(H,26,31)(H,27,28)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate has a molecular weight of 474.95 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 66938490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).