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

C35H42Cl2N5O6PS — CID 10055924

About 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-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 10055924) has the molecular formula C35H42Cl2N5O6PS and a molecular weight of 762.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 10055924
• Molecular Formula: C35H42Cl2N5O6PS
• Molecular Weight: 762.70 g/mol
• Exact Mass: 761.20
• IUPAC Name: 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
• SMILES: CCOC(=O)[C@H](C)NP(=O)(CCNCc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1
• InChI: InChI=1S/C35H42Cl2N5O6PS/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/h6-14,17-19,23-24,39H,5,15-16,20-22H2,1-4H3,(H2,38,44)(H,41,45)/t24-,49?/m0/s1
• InChIKey: YLCOLGRMONHOQD-WUHLMEGGSA-N
• XLogP: 8.01
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.70
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 10055924) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)[C@H](C)NP(=O)(CCNCc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cc1)Oc1ccccc1.

What is the InChIKey of 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?

The InChIKey is YLCOLGRMONHOQD-WUHLMEGGSA-N. The full InChI is InChI=1S/C35H42Cl2N5O6PS/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/h6-14,17-19,23-24,39H,5,15-16,20-22H2,1-4H3,(H2,38,44)(H,41,45)/t24-,49?/m0/s1.

What are the key properties of 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-[[2-[[4-[[2-(carbamoyloxymethyl)-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]phenyl]methylamino]ethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 762.70 g/mol, XLogP of 8.01, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 10055924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).