methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H46N8O8S2 — CID 90693409

About methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90693409) has the molecular formula C38H46N8O8S2 and a molecular weight of 806.97 g/mol. Its IUPAC name is methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90693409
• Molecular Formula: C38H46N8O8S2
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.29
• IUPAC Name: methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NCSCCc1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc(C5CSCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C
• InChI: InChI=1S/C38H46N8O8S2/c1-20(2)32(44-37(49)51-5)35(47)41-18-55-12-11-31-39-15-24(42-31)22-7-9-27-29(13-22)53-28-10-8-23(14-30(28)54-27)25-16-40-34(43-25)26-17-56-19-46(26)36(48)33(21(3)4)45-38(50)52-6/h7-10,13-16,20-21,26,32-33H,11-12,17-19H2,1-6H3,(H,39,42)(H,40,43)(H,41,47)(H,44,49)(H,45,50)
• InChIKey: YNKDMPVUZNNRCS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 201.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90693409) is methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NCSCCc1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc(C5CSCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc2O3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YNKDMPVUZNNRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O8S2/c1-20(2)32(44-37(49)51-5)35(47)41-18-55-12-11-31-39-15-24(42-31)22-7-9-27-29(13-22)53-28-10-8-23(14-30(28)54-27)25-16-40-34(43-25)26-17-56-19-46(26)36(48)33(21(3)4)45-38(50)52-6/h7-10,13-16,20-21,26,32-33H,11-12,17-19H2,1-6H3,(H,39,42)(H,40,43)(H,41,47)(H,44,49)(H,45,50).

What are the key properties of methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 806.97 g/mol, XLogP of 6.05, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4-[5-[7-[2-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]methylsulfanyl]ethyl]-1H-imidazol-5-yl]dibenzo-p-dioxin-2-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90693409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).