ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C68H67N9O8S2 — CID 89496270

About ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 89496270) has the molecular formula C68H67N9O8S2 and a molecular weight of 1202.47 g/mol. Its IUPAC name is ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 89496270
• Molecular Formula: C68H67N9O8S2
• Molecular Weight: 1202.47 g/mol
• Exact Mass: 1201.46
• IUPAC Name: ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(C(C)Sc2ccc(NC(=O)COc3ccc(CC4SC(=O)NC4=O)cc3)c(N(C)C(=O)OC(C)(C)C)c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C68H67N9O8S2/c1-8-21-58-70-60(44(3)86-52-38-39-55(56(41-52)75(7)66(82)85-67(4,5)6)69-59(78)43-84-51-36-32-45(33-37-51)40-57-63(79)71-65(81)87-57)61(64(80)83-9-2)76(58)42-46-30-34-47(35-31-46)53-28-19-20-29-54(53)62-72-73-74-77(62)68(48-22-13-10-14-23-48,49-24-15-11-16-25-49)50-26-17-12-18-27-50/h10-20,22-39,41,44,57H,8-9,21,40,42-43H2,1-7H3,(H,69,78)(H,71,79,81)
• InChIKey: MFVCOCVBRWWISZ-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 201.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.47
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 89496270) is ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(C(C)Sc2ccc(NC(=O)COc3ccc(CC4SC(=O)NC4=O)cc3)c(N(C)C(=O)OC(C)(C)C)c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is MFVCOCVBRWWISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H67N9O8S2/c1-8-21-58-70-60(44(3)86-52-38-39-55(56(41-52)75(7)66(82)85-67(4,5)6)69-59(78)43-84-51-36-32-45(33-37-51)40-57-63(79)71-65(81)87-57)61(64(80)83-9-2)76(58)42-46-30-34-47(35-31-46)53-28-19-20-29-54(53)62-72-73-74-77(62)68(48-22-13-10-14-23-48,49-24-15-11-16-25-49)50-26-17-12-18-27-50/h10-20,22-39,41,44,57H,8-9,21,40,42-43H2,1-7H3,(H,69,78)(H,71,79,81).

What are the key properties of ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 1202.47 g/mol, XLogP of 13.36, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[1-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]sulfanylethyl]-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 89496270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).