tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate

C47H74N8O8S2 — CID 87945375

About tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate

tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate (PubChem CID 87945375) has the molecular formula C47H74N8O8S2 and a molecular weight of 943.29 g/mol. Its IUPAC name is tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate
• PubChem CID: 87945375
• Molecular Formula: C47H74N8O8S2
• Molecular Weight: 943.29 g/mol
• Exact Mass: 942.51
• IUPAC Name: tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate
• SMILES: CNC(=O)[C@@H]1C[C@@H](Oc2nc3c(n2C(C)C)C=CCC3c2nc(CC3CCCCC3)cs2)CN1C(=O)[C@H](CCCCC/C=C\C(C)CCC(=O)NS(=O)(=O)N(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C47H74N8O8S2/c1-31(2)55-38-24-18-22-36(43-49-34(30-64-43)27-33-20-15-13-16-21-33)41(38)51-45(55)62-35-28-39(42(57)48-7)54(29-35)44(58)37(50-46(59)63-47(4,5)6)23-17-12-10-11-14-19-32(3)25-26-40(56)52-65(60,61)53(8)9/h14,18-19,24,30-33,35-37,39H,10-13,15-17,20-23,25-29H2,1-9H3,(H,48,57)(H,50,59)(H,52,56)/b19-14-/t32?,35-,36?,37+,39+/m1/s1
• InChIKey: GIHNAHNDVBRDFX-GIXSPVPBSA-N
• XLogP: 7.43
• TPSA: 194.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.29
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate (CID 87945375) is tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate is CNC(=O)[C@@H]1C[C@@H](Oc2nc3c(n2C(C)C)C=CCC3c2nc(CC3CCCCC3)cs2)CN1C(=O)[C@H](CCCCC/C=C\C(C)CCC(=O)NS(=O)(=O)N(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate?

The InChIKey is GIHNAHNDVBRDFX-GIXSPVPBSA-N. The full InChI is InChI=1S/C47H74N8O8S2/c1-31(2)55-38-24-18-22-36(43-49-34(30-64-43)27-33-20-15-13-16-21-33)41(38)51-45(55)62-35-28-39(42(57)48-7)54(29-35)44(58)37(50-46(59)63-47(4,5)6)23-17-12-10-11-14-19-32(3)25-26-40(56)52-65(60,61)53(8)9/h14,18-19,24,30-33,35-37,39H,10-13,15-17,20-23,25-29H2,1-9H3,(H,48,57)(H,50,59)(H,52,56)/b19-14-/t32?,35-,36?,37+,39+/m1/s1.

What are the key properties of tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate?

tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate has a molecular weight of 943.29 g/mol, XLogP of 7.43, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z,2S)-1-[(2S,4R)-4-[[4-[4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1-propan-2-yl-4,5-dihydrobenzimidazol-2-yl]oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-13-(dimethylsulfamoylamino)-10-methyl-1,13-dioxotridec-8-en-2-yl]carbamate is sourced from PubChem (CID 87945375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).