tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate

C41H46N10O10 — CID 154956823

About tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate

tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate (PubChem CID 154956823) has the molecular formula C41H46N10O10 and a molecular weight of 838.88 g/mol. Its IUPAC name is tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate
• PubChem CID: 154956823
• Molecular Formula: C41H46N10O10
• Molecular Weight: 838.88 g/mol
• Exact Mass: 838.34
• IUPAC Name: tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C41H46N10O10/c1-9-24-33(59-20(3)44-24)37(55)48-39-46-26-15-22(35(42)53)17-28(57-8)31(26)50(39)13-11-12-14-51-32-27(47-40(51)49-38(56)34-25(10-2)45-21(4)60-34)16-23(36(43)54)18-29(32)58-19-30(52)61-41(5,6)7/h11-12,15-18H,9-10,13-14,19H2,1-8H3,(H2,42,53)(H2,43,54)(H,46,48,55)(H,47,49,56)/b12-11+
• InChIKey: SQMYVGQRKGCTLS-VAWYXSNFSA-N
• XLogP: 4.79
• TPSA: 276.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.88
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate?

The IUPAC name of tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate (CID 154956823) is tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate.

What is the SMILES notation for tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate?

The canonical SMILES for tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCC(=O)OC(C)(C)C)c21.

What is the InChIKey of tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate?

The InChIKey is SQMYVGQRKGCTLS-VAWYXSNFSA-N. The full InChI is InChI=1S/C41H46N10O10/c1-9-24-33(59-20(3)44-24)37(55)48-39-46-26-15-22(35(42)53)17-28(57-8)31(26)50(39)13-11-12-14-51-32-27(47-40(51)49-38(56)34-25(10-2)45-21(4)60-34)16-23(36(43)54)18-29(32)58-19-30(52)61-41(5,6)7/h11-12,15-18H,9-10,13-14,19H2,1-8H3,(H2,42,53)(H2,43,54)(H,46,48,55)(H,47,49,56)/b12-11+.

What are the key properties of tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate?

tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate has a molecular weight of 838.88 g/mol, XLogP of 4.79, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-4-yl]oxyacetate is sourced from PubChem (CID 154956823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).