tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C34H43FN6O6 — CID 59976108

IUPACtert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2F)cn1
InChIInChI=1S/C34H43FN6O6/c1-33(2,3)47-32(45)39-34(4,5)31(44)37-26(21-46-20-23-13-7-6-8-14-23)29(42)38-27-19-41(22-36-27)28(24-15-9-10-16-25(24)35)30(43)40-17-11-12-18-40/h6-10,13-16,19,22,26,28H,11-12,17-18,20-21H2,1-5H3,(H,37,44)(H,38,42)(H,39,45)/t26-,28?/m1/s1
InChIKeyGSFJCWTVJBOSFU-HSLSYKTRSA-N
MW650.75 g/mol
LogP4.18
Rot. Bonds12

About tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 59976108) has the molecular formula C34H43FN6O6 and a molecular weight of 650.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID59976108
Molecular FormulaC34H43FN6O6
Molecular Weight650.75 g/mol
Exact Mass650.32
IUPAC Nametert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2F)cn1
InChIInChI=1S/C34H43FN6O6/c1-33(2,3)47-32(45)39-34(4,5)31(44)37-26(21-46-20-23-13-7-6-8-14-23)29(42)38-27-19-41(22-36-27)28(24-15-9-10-16-25(24)35)30(43)40-17-11-12-18-40/h6-10,13-16,19,22,26,28H,11-12,17-18,20-21H2,1-5H3,(H,37,44)(H,38,42)(H,39,45)/t26-,28?/m1/s1
InChIKeyGSFJCWTVJBOSFU-HSLSYKTRSA-N
XLogP4.18
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.75
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-methyl-1-[[(2R)-1-[[1-[1-(2-methylphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59102950
tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
CID 158775517
tert-butyl N-[1-[[1-[[1-[2-(4-benzoylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711353
tert-butyl N-[1-[[(2R)-1-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59976024
tert-butyl N-[1-[[1-[[1-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(4-methylphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711426
tert-butyl N-[2-methyl-1-[[1-[[1-[2-[4-(4-methylbenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20711430
ethyl 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(2-methylphenyl)acetate
CID 20711212
methyl 1-[2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 20711275
methane;2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 157281718
2-amino-2-methyl-N-[1-oxo-1-[[1-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 20711058
tert-butyl N-[1-[[(2R)-1-[[1-[2-(4-butanoyl-4-phenylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59976025
tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 59976108) is tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCCC2)c2ccccc2F)cn1.
What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is GSFJCWTVJBOSFU-HSLSYKTRSA-N. The full InChI is InChI=1S/C34H43FN6O6/c1-33(2,3)47-32(45)39-34(4,5)31(44)37-26(21-46-20-23-13-7-6-8-14-23)29(42)38-27-19-41(22-36-27)28(24-15-9-10-16-25(24)35)30(43)40-17-11-12-18-40/h6-10,13-16,19,22,26,28H,11-12,17-18,20-21H2,1-5H3,(H,37,44)(H,38,42)(H,39,45)/t26-,28?/m1/s1.
What are the key properties of tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 650.75 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2R)-1-[[1-[1-(2-fluorophenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59976108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).