tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C37H49FN6O5 — CID 59975917

IUPACtert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC1CCN(C(=O)C(c2ccc(F)cc2)n2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C37H49FN6O5/c1-25-19-21-43(22-20-25)33(46)31(27-15-17-28(38)18-16-27)44-23-30(39-24-44)41-32(45)29(14-10-13-26-11-8-7-9-12-26)40-34(47)37(5,6)42-35(48)49-36(2,3)4/h7-9,11-12,15-18,23-25,29,31H,10,13-14,19-22H2,1-6H3,(H,40,47)(H,41,45)(H,42,48)/t29-,31?/m1/s1
InChIKeySLMIAEIDRXBWOB-FDOABKJOSA-N
MW676.83 g/mol
LogP5.62
Rot. Bonds12

About tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 59975917) has the molecular formula C37H49FN6O5 and a molecular weight of 676.83 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID59975917
Molecular FormulaC37H49FN6O5
Molecular Weight676.83 g/mol
Exact Mass676.37
IUPAC Nametert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC1CCN(C(=O)C(c2ccc(F)cc2)n2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C37H49FN6O5/c1-25-19-21-43(22-20-25)33(46)31(27-15-17-28(38)18-16-27)44-23-30(39-24-44)41-32(45)29(14-10-13-26-11-8-7-9-12-26)40-34(47)37(5,6)42-35(48)49-36(2,3)4/h7-9,11-12,15-18,23-25,29,31H,10,13-14,19-22H2,1-6H3,(H,40,47)(H,41,45)(H,42,48)/t29-,31?/m1/s1
InChIKeySLMIAEIDRXBWOB-FDOABKJOSA-N
XLogP5.62
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-methyl-1-[[2-[[1-[(1R)-2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 20598889
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-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
CID 162179261
tert-butyl N-[1-[[3-(1H-indol-3-yl)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22252836
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
methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 59975894
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-[[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
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
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 20598849
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 59975917) is tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC1CCN(C(=O)C(c2ccc(F)cc2)n2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is SLMIAEIDRXBWOB-FDOABKJOSA-N. The full InChI is InChI=1S/C37H49FN6O5/c1-25-19-21-43(22-20-25)33(46)31(27-15-17-28(38)18-16-27)44-23-30(39-24-44)41-32(45)29(14-10-13-26-11-8-7-9-12-26)40-34(47)37(5,6)42-35(48)49-36(2,3)4/h7-9,11-12,15-18,23-25,29,31H,10,13-14,19-22H2,1-6H3,(H,40,47)(H,41,45)(H,42,48)/t29-,31?/m1/s1.
What are the key properties of tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 676.83 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59975917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).