[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate

C55H61Cl4N8O9PS2 — CID 160967588

IUPAC[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate
SMILESCC(C)c1nc(COC(N)=O)n(Cc2ccc(N)cc2)c1Sc1cc(Cl)cc(Cl)c1.CCOC(=O)[C@H](C)OP(=O)(CCNc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1
InChIInChI=1S/C34H39Cl2N4O7PS.C21H22Cl2N4O2S/c1-5-44-33(41)23(4)46-48(43,47-28-9-7-6-8-10-28)16-15-38-27-13-11-24(12-14-27)20-40-30(21-45-34(37)42)39-31(22(2)3)32(40)49-29-18-25(35)17-26(36)19-29;1-12(2)19-20(30-17-8-14(22)7-15(23)9-17)27(18(26-19)11-29-21(25)28)10-13-3-5-16(24)6-4-13/h6-14,17-19,22-23,38H,5,15-16,20-21H2,1-4H3,(H2,37,42);3-9,12H,10-11,24H2,1-2H3,(H2,25,28)/t23-,48?;/m0./s1
InChIKeySXVGACCHGZBMPE-MGYGXUBLSA-N
MW1215.06 g/mol
LogP14.45
Rot. Bonds24

About [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate

[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 160967588) has the molecular formula C55H61Cl4N8O9PS2 and a molecular weight of 1215.06 g/mol. Its IUPAC name is [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

Compound Name[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate
PubChem CID160967588
Molecular FormulaC55H61Cl4N8O9PS2
Molecular Weight1215.06 g/mol
Exact Mass1212.25
IUPAC Name[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate
SMILESCC(C)c1nc(COC(N)=O)n(Cc2ccc(N)cc2)c1Sc1cc(Cl)cc(Cl)c1.CCOC(=O)[C@H](C)OP(=O)(CCNc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1
InChIInChI=1S/C34H39Cl2N4O7PS.C21H22Cl2N4O2S/c1-5-44-33(41)23(4)46-48(43,47-28-9-7-6-8-10-28)16-15-38-27-13-11-24(12-14-27)20-40-30(21-45-34(37)42)39-31(22(2)3)32(40)49-29-18-25(35)17-26(36)19-29;1-12(2)19-20(30-17-8-14(22)7-15(23)9-17)27(18(26-19)11-29-21(25)28)10-13-3-5-16(24)6-4-13/h6-14,17-19,22-23,38H,5,15-16,20-21H2,1-4H3,(H2,37,42);3-9,12H,10-11,24H2,1-2H3,(H2,25,28)/t23-,48?;/m0./s1
InChIKeySXVGACCHGZBMPE-MGYGXUBLSA-N
XLogP14.45
TPSA240.16 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.06
LogP ≤ 514.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate?
The IUPAC name of [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate (CID 160967588) is [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate.
What is the SMILES notation for [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate?
The canonical SMILES for [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate is CC(C)c1nc(COC(N)=O)n(Cc2ccc(N)cc2)c1Sc1cc(Cl)cc(Cl)c1.CCOC(=O)[C@H](C)OP(=O)(CCNc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1.
What is the InChIKey of [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate?
The InChIKey is SXVGACCHGZBMPE-MGYGXUBLSA-N. The full InChI is InChI=1S/C34H39Cl2N4O7PS.C21H22Cl2N4O2S/c1-5-44-33(41)23(4)46-48(43,47-28-9-7-6-8-10-28)16-15-38-27-13-11-24(12-14-27)20-40-30(21-45-34(37)42)39-31(22(2)3)32(40)49-29-18-25(35)17-26(36)19-29;1-12(2)19-20(30-17-8-14(22)7-15(23)9-17)27(18(26-19)11-29-21(25)28)10-13-3-5-16(24)6-4-13/h6-14,17-19,22-23,38H,5,15-16,20-21H2,1-4H3,(H2,37,42);3-9,12H,10-11,24H2,1-2H3,(H2,25,28)/t23-,48?;/m0./s1.
What are the key properties of [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate?
[1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 1215.06 g/mol, XLogP of 14.45, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate;ethyl (2S)-2-[2-[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]anilino]ethyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 160967588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).