benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate

C72H84Cl2F3N8O16P3S — CID 160925867

IUPACbenzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCNC(=O)C(F)(F)F)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(CCNCc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1.O=C(NCCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H42Cl2N5O6PS.C22H22NO5P.C15H20F3N2O5P/c1-5-46-34(43)24(4)41-49(45,48-29-9-7-6-8-10-29)16-15-39-20-25-11-13-26(14-12-25)21-42-31(22-47-35(38)44)40-32(23(2)3)33(42)50-30-18-27(36)17-28(37)19-30;24-22(26-18-19-10-4-1-5-11-19)23-16-17-29(25,27-20-12-6-2-7-13-20)28-21-14-8-3-9-15-21;1-3-24-13(21)11(2)20-26(23,25-12-7-5-4-6-8-12)10-9-19-14(22)15(16,17)18/h6-14,17-19,23-24,39H,5,15-16,20-22H2,1-4H3,(H2,38,44)(H,41,45);1-15H,16-18H2,(H,23,24);4-8,11H,3,9-10H2,1-2H3,(H,19,22)(H,20,23)/t24-,49?;;11-,26?/m0.0/s1
InChIKeySSQAZLXTDHVYBY-JHVQWLSFSA-N
MW1570.39 g/mol
LogP15.75
Rot. Bonds36

About benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate

benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate (PubChem CID 160925867) has the molecular formula C72H84Cl2F3N8O16P3S and a molecular weight of 1570.39 g/mol. Its IUPAC name is benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate
PubChem CID160925867
Molecular FormulaC72H84Cl2F3N8O16P3S
Molecular Weight1570.39 g/mol
Exact Mass1568.43
IUPAC Namebenzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCNC(=O)C(F)(F)F)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(CCNCc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1.O=C(NCCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1
InChIInChI=1S/C35H42Cl2N5O6PS.C22H22NO5P.C15H20F3N2O5P/c1-5-46-34(43)24(4)41-49(45,48-29-9-7-6-8-10-29)16-15-39-20-25-11-13-26(14-12-25)21-42-31(22-47-35(38)44)40-32(23(2)3)33(42)50-30-18-27(36)17-28(37)19-30;24-22(26-18-19-10-4-1-5-11-19)23-16-17-29(25,27-20-12-6-2-7-13-20)28-21-14-8-3-9-15-21;1-3-24-13(21)11(2)20-26(23,25-12-7-5-4-6-8-12)10-9-19-14(22)15(16,17)18/h6-14,17-19,23-24,39H,5,15-16,20-22H2,1-4H3,(H2,38,44)(H,41,45);1-15H,16-18H2,(H,23,24);4-8,11H,3,9-10H2,1-2H3,(H,19,22)(H,20,23)/t24-,49?;;11-,26?/m0.0/s1
InChIKeySSQAZLXTDHVYBY-JHVQWLSFSA-N
XLogP15.75
TPSA314.39 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001570.39
LogP ≤ 515.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate?
The IUPAC name of benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate (CID 160925867) is benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate?
The canonical SMILES for benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CCNC(=O)C(F)(F)F)Oc1ccccc1.CCOC(=O)[C@H](C)NP(=O)(CCNCc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1.O=C(NCCP(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate?
The InChIKey is SSQAZLXTDHVYBY-JHVQWLSFSA-N. The full InChI is InChI=1S/C35H42Cl2N5O6PS.C22H22NO5P.C15H20F3N2O5P/c1-5-46-34(43)24(4)41-49(45,48-29-9-7-6-8-10-29)16-15-39-20-25-11-13-26(14-12-25)21-42-31(22-47-35(38)44)40-32(23(2)3)33(42)50-30-18-27(36)17-28(37)19-30;24-22(26-18-19-10-4-1-5-11-19)23-16-17-29(25,27-20-12-6-2-7-13-20)28-21-14-8-3-9-15-21;1-3-24-13(21)11(2)20-26(23,25-12-7-5-4-6-8-12)10-9-19-14(22)15(16,17)18/h6-14,17-19,23-24,39H,5,15-16,20-22H2,1-4H3,(H2,38,44)(H,41,45);1-15H,16-18H2,(H,23,24);4-8,11H,3,9-10H2,1-2H3,(H,19,22)(H,20,23)/t24-,49?;;11-,26?/m0.0/s1.
What are the key properties of benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate?
benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate has a molecular weight of 1570.39 g/mol, XLogP of 15.75, 36 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-diphenoxyphosphorylethyl)carbamate;ethyl (2S)-2-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate;ethyl (2S)-2-[[phenoxy-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 160925867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).