methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate

C32H34Cl2N3O8PS — CID 10259322

IUPACmethyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate
SMILESCOC(=O)[C@H](C)OP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1
InChIInChI=1S/C32H34Cl2N3O8PS/c1-20(2)29-30(47-27-15-23(33)14-24(34)16-27)37(28(36-29)18-42-32(35)39)17-22-10-12-25(13-11-22)43-19-46(40,44-21(3)31(38)41-4)45-26-8-6-5-7-9-26/h5-16,20-21H,17-19H2,1-4H3,(H2,35,39)/t21-,46?/m0/s1
InChIKeyHDJPEUFKFXUZIV-WOBWPASZSA-N
MW722.58 g/mol
LogP8.29
Rot. Bonds15

About methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate

methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 10259322) has the molecular formula C32H34Cl2N3O8PS and a molecular weight of 722.58 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate
PubChem CID10259322
Molecular FormulaC32H34Cl2N3O8PS
Molecular Weight722.58 g/mol
Exact Mass721.12
IUPAC Namemethyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate
SMILESCOC(=O)[C@H](C)OP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1
InChIInChI=1S/C32H34Cl2N3O8PS/c1-20(2)29-30(47-27-15-23(33)14-24(34)16-27)37(28(36-29)18-42-32(35)39)17-22-10-12-25(13-11-22)43-19-46(40,44-21(3)31(38)41-4)45-26-8-6-5-7-9-26/h5-16,20-21H,17-19H2,1-4H3,(H2,35,39)/t21-,46?/m0/s1
InChIKeyHDJPEUFKFXUZIV-WOBWPASZSA-N
XLogP8.29
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.58
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate?
The IUPAC name of methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate (CID 10259322) is methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate is COC(=O)[C@H](C)OP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate?
The InChIKey is HDJPEUFKFXUZIV-WOBWPASZSA-N. The full InChI is InChI=1S/C32H34Cl2N3O8PS/c1-20(2)29-30(47-27-15-23(33)14-24(34)16-27)37(28(36-29)18-42-32(35)39)17-22-10-12-25(13-11-22)43-19-46(40,44-21(3)31(38)41-4)45-26-8-6-5-7-9-26/h5-16,20-21H,17-19H2,1-4H3,(H2,35,39)/t21-,46?/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate?
methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 722.58 g/mol, XLogP of 8.29, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 10259322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).