N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C29H41F3N4O6S3 — CID 145408437

IUPACN-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(CNC(=O)C(F)(F)F)SSCO[C@@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)OC1COS(C)(C)C(C)(C)C
InChIInChI=1S/C29H41F3N4O6S3/c1-27(2,3)45(6,7)41-16-21-20(40-18-43-44-28(4,5)17-33-25(38)29(30,31)32)15-23(42-21)36-14-13-22(35-26(36)39)34-24(37)19-11-9-8-10-12-19/h8-14,20-21,23H,15-18H2,1-7H3,(H,33,38)(H,34,35,37,39)/t20-,21?,23-/m1/s1
InChIKeyOFUDDKNVQZGTCH-RAMXQINQSA-N
MW694.86 g/mol
LogP5.76
Rot. Bonds13

About N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 145408437) has the molecular formula C29H41F3N4O6S3 and a molecular weight of 694.86 g/mol. Its IUPAC name is N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID145408437
Molecular FormulaC29H41F3N4O6S3
Molecular Weight694.86 g/mol
Exact Mass694.21
IUPAC NameN-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCC(C)(CNC(=O)C(F)(F)F)SSCO[C@@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)OC1COS(C)(C)C(C)(C)C
InChIInChI=1S/C29H41F3N4O6S3/c1-27(2,3)45(6,7)41-16-21-20(40-18-43-44-28(4,5)17-33-25(38)29(30,31)32)15-23(42-21)36-14-13-22(35-26(36)39)34-24(37)19-11-9-8-10-12-19/h8-14,20-21,23H,15-18H2,1-7H3,(H,33,38)(H,34,35,37,39)/t20-,21?,23-/m1/s1
InChIKeyOFUDDKNVQZGTCH-RAMXQINQSA-N
XLogP5.76
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 95906158
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 15124190
N-[1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(ethylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140837477
N-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154619293
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphite
CID 57341043
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 11895013
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 145408437) is N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CC(C)(CNC(=O)C(F)(F)F)SSCO[C@@H]1C[C@H](n2ccc(NC(=O)c3ccccc3)nc2=O)OC1COS(C)(C)C(C)(C)C.
What is the InChIKey of N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is OFUDDKNVQZGTCH-RAMXQINQSA-N. The full InChI is InChI=1S/C29H41F3N4O6S3/c1-27(2,3)45(6,7)41-16-21-20(40-18-43-44-28(4,5)17-33-25(38)29(30,31)32)15-23(42-21)36-14-13-22(35-26(36)39)34-24(37)19-11-9-8-10-12-19/h8-14,20-21,23H,15-18H2,1-7H3,(H,33,38)(H,34,35,37,39)/t20-,21?,23-/m1/s1.
What are the key properties of N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 694.86 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4R)-5-[[tert-butyl(dimethyl)-λ4-sulfanyl]oxymethyl]-4-[[[2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propan-2-yl]disulfanyl]methoxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 145408437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).