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

C39H46N6O7S — CID 90723495

IUPACmethyl 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
SMILESCOC(=O)NC(CC(C)C)C(=O)N1CCOCC1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)cc2)[nH]1
InChIInChI=1S/C39H46N6O7S/c1-26(2)22-33(43-39(48)51-3)38(47)45-16-19-52-25-35(45)36-40-23-34(42-36)30-10-6-28(7-11-30)29-8-12-31(13-9-29)37(46)41-32-14-4-27(5-15-32)24-44-17-20-53(49,50)21-18-44/h4-15,23,26,33,35H,16-22,24-25H2,1-3H3,(H,40,42)(H,41,46)(H,43,48)
InChIKeyUHXCDSYFNKMHMB-UHFFFAOYSA-N
MW742.90 g/mol
LogP4.90
Rot. Bonds11

About 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

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 (PubChem CID 90723495) has the molecular formula C39H46N6O7S and a molecular weight of 742.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90723495
Molecular FormulaC39H46N6O7S
Molecular Weight742.90 g/mol
Exact Mass742.31
IUPAC Namemethyl 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
SMILESCOC(=O)NC(CC(C)C)C(=O)N1CCOCC1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)cc2)[nH]1
InChIInChI=1S/C39H46N6O7S/c1-26(2)22-33(43-39(48)51-3)38(47)45-16-19-52-25-35(45)36-40-23-34(42-36)30-10-6-28(7-11-30)29-8-12-31(13-9-29)37(46)41-32-14-4-27(5-15-32)24-44-17-20-53(49,50)21-18-44/h4-15,23,26,33,35H,16-22,24-25H2,1-3H3,(H,40,42)(H,41,46)(H,43,48)
InChIKeyUHXCDSYFNKMHMB-UHFFFAOYSA-N
XLogP4.90
TPSA163.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.90
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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-[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
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
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
methyl N-[(2S)-3-methyl-1-oxo-1-[(3R)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]morpholin-4-yl]butan-2-yl]carbamate
CID 123485489
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
4-[[(3R)-3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid
CID 56776019
[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[4-[4-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-methylcarbamic acid
CID 67147222
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123801470
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-[(4-morpholin-4-ylbenzoyl)amino]-1,3-thiazol-4-yl]benzamide
CID 25164687
(3S)-3-(methoxycarbonylamino)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 59372530
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67496487

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)NC(CC(C)C)C(=O)N1CCOCC1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(CN5CCS(=O)(=O)CC5)cc4)cc3)cc2)[nH]1.
What is the InChIKey of 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?
The InChIKey is UHXCDSYFNKMHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O7S/c1-26(2)22-33(43-39(48)51-3)38(47)45-16-19-52-25-35(45)36-40-23-34(42-36)30-10-6-28(7-11-30)29-8-12-31(13-9-29)37(46)41-32-14-4-27(5-15-32)24-44-17-20-53(49,50)21-18-44/h4-15,23,26,33,35H,16-22,24-25H2,1-3H3,(H,40,42)(H,41,46)(H,43,48).
What are the key properties of 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?
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 has a molecular weight of 742.90 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90723495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).