tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H50N6O6S — CID 91017712

IUPACtert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCCC1(C)c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H50N6O6S/c1-44(2,3)57-43(54)49-39(35-9-6-5-7-10-35)41(53)51-24-8-23-45(51,4)42-46-29-38(48-42)34-17-13-32(14-18-34)33-15-19-36(20-16-33)40(52)47-37-21-11-31(12-22-37)30-50-25-27-58(55,56)28-26-50/h5-7,9-22,29,39H,8,23-28,30H2,1-4H3,(H,46,48)(H,47,52)(H,49,54)
InChIKeyYNOOCTZDUVWTHA-UHFFFAOYSA-N
MW803.00 g/mol
LogP7.33
Rot. Bonds10

About tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 91017712) has the molecular formula C45H50N6O6S and a molecular weight of 803.00 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID91017712
Molecular FormulaC45H50N6O6S
Molecular Weight803.00 g/mol
Exact Mass802.35
IUPAC Nametert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)N1CCCC1(C)c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H50N6O6S/c1-44(2,3)57-43(54)49-39(35-9-6-5-7-10-35)41(53)51-24-8-23-45(51,4)42-46-29-38(48-42)34-17-13-32(14-18-34)33-15-19-36(20-16-33)40(52)47-37-21-11-31(12-22-37)30-50-25-27-58(55,56)28-26-50/h5-7,9-22,29,39H,8,23-28,30H2,1-4H3,(H,46,48)(H,47,52)(H,49,54)
InChIKeyYNOOCTZDUVWTHA-UHFFFAOYSA-N
XLogP7.33
TPSA153.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.00
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 46872962
4-[3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 68646424
4-[4-[2-[(2S)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 46873074
methyl N-[1-[3-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]morpholin-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 90723495
tert-butyl N-[2-[2-[5-[4-[4-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]pentylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 90977954
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide
CID 59450076
tert-butyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70865629
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-methoxybenzamide
CID 2811596
tert-butyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59166364
tert-butyl N-[(1R)-2-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 70862852
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
tert-butyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118343409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 91017712) is tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)N1CCCC1(C)c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is YNOOCTZDUVWTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N6O6S/c1-44(2,3)57-43(54)49-39(35-9-6-5-7-10-35)41(53)51-24-8-23-45(51,4)42-46-29-38(48-42)34-17-13-32(14-18-34)33-15-19-36(20-16-33)40(52)47-37-21-11-31(12-22-37)30-50-25-27-58(55,56)28-26-50/h5-7,9-22,29,39H,8,23-28,30H2,1-4H3,(H,46,48)(H,47,52)(H,49,54).
What are the key properties of tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 803.00 g/mol, XLogP of 7.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[5-[4-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 91017712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).