tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate

C31H39FN4O4 — CID 153469058

IUPACtert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate
SMILESCCn1ccn(Cc2cc(OCC3CC3)cc(C(=O)N[C@@H](C)c3ccc(F)c(C)c3)c2)/c1=N/C(=O)OC(C)(C)C
InChIInChI=1S/C31H39FN4O4/c1-7-35-12-13-36(29(35)34-30(38)40-31(4,5)6)18-23-15-25(17-26(16-23)39-19-22-8-9-22)28(37)33-21(3)24-10-11-27(32)20(2)14-24/h10-17,21-22H,7-9,18-19H2,1-6H3,(H,33,37)/b34-29+/t21-/m0/s1
InChIKeyASLSSVMRFNJGCZ-GHPSFRITSA-N
MW550.68 g/mol
LogP5.92
Rot. Bonds9

About tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate

tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate (PubChem CID 153469058) has the molecular formula C31H39FN4O4 and a molecular weight of 550.68 g/mol. Its IUPAC name is tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate
PubChem CID153469058
Molecular FormulaC31H39FN4O4
Molecular Weight550.68 g/mol
Exact Mass550.30
IUPAC Nametert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate
SMILESCCn1ccn(Cc2cc(OCC3CC3)cc(C(=O)N[C@@H](C)c3ccc(F)c(C)c3)c2)/c1=N/C(=O)OC(C)(C)C
InChIInChI=1S/C31H39FN4O4/c1-7-35-12-13-36(29(35)34-30(38)40-31(4,5)6)18-23-15-25(17-26(16-23)39-19-22-8-9-22)28(37)33-21(3)24-10-11-27(32)20(2)14-24/h10-17,21-22H,7-9,18-19H2,1-6H3,(H,33,37)/b34-29+/t21-/m0/s1
InChIKeyASLSSVMRFNJGCZ-GHPSFRITSA-N
XLogP5.92
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(cyclopropylmethoxy)-5-[[(2E)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]benzoate
CID 153468755
[1-[[3-(cyclopropylmethoxy)-5-[[cyclopropyl-(4-methyl-2-pyridinyl)methyl]carbamoyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
CID 146456398
N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
CID 146457025
N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 71919678
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63483320
N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide
CID 146456548
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-fluoro-2-imino-1-pyridinyl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
CID 146455706
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
[1-[[3-[[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]carbamoyl]-4-fluoro-5-[2-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
CID 146456493
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-[4-(trifluoromethyl)pyrimidin-5-yl]benzamide
CID 146457697
N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456283
tert-butyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
CID 118939083

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate (CID 153469058) is tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate is CCn1ccn(Cc2cc(OCC3CC3)cc(C(=O)N[C@@H](C)c3ccc(F)c(C)c3)c2)/c1=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate?
The InChIKey is ASLSSVMRFNJGCZ-GHPSFRITSA-N. The full InChI is InChI=1S/C31H39FN4O4/c1-7-35-12-13-36(29(35)34-30(38)40-31(4,5)6)18-23-15-25(17-26(16-23)39-19-22-8-9-22)28(37)33-21(3)24-10-11-27(32)20(2)14-24/h10-17,21-22H,7-9,18-19H2,1-6H3,(H,33,37)/b34-29+/t21-/m0/s1.
What are the key properties of tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate?
tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate has a molecular weight of 550.68 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[1-[[3-(cyclopropylmethoxy)-5-[[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]phenyl]methyl]-3-ethylimidazol-2-ylidene]carbamate is sourced from PubChem (CID 153469058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).