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

C35H46N6O6 — CID 59102950

IUPACtert-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
SMILESCc1ccccc1C(C(=O)N1CCCC1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H46N6O6/c1-24-14-10-11-17-26(24)29(31(43)40-18-12-13-19-40)41-20-28(36-23-41)38-30(42)27(22-46-21-25-15-8-7-9-16-25)37-32(44)35(5,6)39-33(45)47-34(2,3)4/h7-11,14-17,20,23,27,29H,12-13,18-19,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,45)/t27-,29?/m1/s1
InChIKeyGQCMCWKAEAIVOC-SCBLGKRXSA-N
MW646.79 g/mol
LogP4.35
Rot. Bonds12

About 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

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 (PubChem CID 59102950) has the molecular formula C35H46N6O6 and a molecular weight of 646.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59102950
Molecular FormulaC35H46N6O6
Molecular Weight646.79 g/mol
Exact Mass646.35
IUPAC Nametert-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
SMILESCc1ccccc1C(C(=O)N1CCCC1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C35H46N6O6/c1-24-14-10-11-17-26(24)29(31(43)40-18-12-13-19-40)41-20-28(36-23-41)38-30(42)27(22-46-21-25-15-8-7-9-16-25)37-32(44)35(5,6)39-33(45)47-34(2,3)4/h7-11,14-17,20,23,27,29H,12-13,18-19,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,45)/t27-,29?/m1/s1
InChIKeyGQCMCWKAEAIVOC-SCBLGKRXSA-N
XLogP4.35
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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
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
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
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
2-amino-2-methyl-N-[1-[[1-[1-(4-methylphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 20711063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C(C(=O)N1CCCC1)n1cnc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is GQCMCWKAEAIVOC-SCBLGKRXSA-N. The full InChI is InChI=1S/C35H46N6O6/c1-24-14-10-11-17-26(24)29(31(43)40-18-12-13-19-40)41-20-28(36-23-41)38-30(42)27(22-46-21-25-15-8-7-9-16-25)37-32(44)35(5,6)39-33(45)47-34(2,3)4/h7-11,14-17,20,23,27,29H,12-13,18-19,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,45)/t27-,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 646.79 g/mol, XLogP of 4.35, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59102950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).