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

C50H55N9O9S2 — CID 89496437

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

ethyl 5-[2-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 89496437) has the molecular formula C50H55N9O9S2 and a molecular weight of 990.18 g/mol. Its IUPAC name is ethyl 5-[2-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 89496437
• Molecular Formula: C50H55N9O9S2
• Molecular Weight: 990.18 g/mol
• Exact Mass: 989.36
• IUPAC Name: ethyl 5-[2-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(CSCCOc2ccc(NC(=O)COc3ccc(CC4SC(=O)NC4=O)cc3)c(N(C)C(=O)OC(C)(C)C)c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C50H55N9O9S2/c1-7-11-42-51-39(44(47(62)65-8-2)59(42)28-32-14-18-33(19-15-32)36-12-9-10-13-37(36)45-54-56-57-55-45)30-69-25-24-66-35-22-23-38(40(27-35)58(6)49(64)68-50(3,4)5)52-43(60)29-67-34-20-16-31(17-21-34)26-41-46(61)53-48(63)70-41/h9-10,12-23,27,41H,7-8,11,24-26,28-30H2,1-6H3,(H,52,60)(H,53,61,63)(H,54,55,56,57)
• InChIKey: NHKSJPPMZNVIGD-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 221.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.18
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[2-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 89496437) is ethyl 5-[2-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

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

The canonical SMILES for ethyl 5-[2-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(CSCCOc2ccc(NC(=O)COc3ccc(CC4SC(=O)NC4=O)cc3)c(N(C)C(=O)OC(C)(C)C)c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is NHKSJPPMZNVIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55N9O9S2/c1-7-11-42-51-39(44(47(62)65-8-2)59(42)28-32-14-18-33(19-15-32)36-12-9-10-13-37(36)45-54-56-57-55-45)30-69-25-24-66-35-22-23-38(40(27-35)58(6)49(64)68-50(3,4)5)52-43(60)29-67-34-20-16-31(17-21-34)26-41-46(61)53-48(63)70-41/h9-10,12-23,27,41H,7-8,11,24-26,28-30H2,1-6H3,(H,52,60)(H,53,61,63)(H,54,55,56,57).

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

ethyl 5-[2-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 990.18 g/mol, XLogP of 8.50, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[4-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]ethylsulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 89496437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).