N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C37H48N8O7SSi — CID 155786935

About N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155786935) has the molecular formula C37H48N8O7SSi and a molecular weight of 776.99 g/mol. Its IUPAC name is N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155786935
• Molecular Formula: C37H48N8O7SSi
• Molecular Weight: 776.99 g/mol
• Exact Mass: 776.31
• IUPAC Name: N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCCCO[Si](C)(C)C(C)(C)C)c21
• InChI: InChI=1S/C37H48N8O7SSi/c1-9-24-31(52-21(2)41-24)34(48)43-36-45(30-26(49-6)18-23(33(39)47)20-28(30)53-36)14-11-10-13-44-29-25(42-35(44)40)17-22(32(38)46)19-27(29)50-15-12-16-51-54(7,8)37(3,4)5/h10-11,17-20H,9,12-16H2,1-8H3,(H2,38,46)(H2,39,47)(H2,40,42)/b11-10+,43-36-
• InChIKey: LLAVMGPAJOOXHV-XRBQXWRCSA-N
• XLogP: 5.49
• TPSA: 218.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.99
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155786935) is N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCCCO[Si](C)(C)C(C)(C)C)c21.

What is the InChIKey of N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is LLAVMGPAJOOXHV-XRBQXWRCSA-N. The full InChI is InChI=1S/C37H48N8O7SSi/c1-9-24-31(52-21(2)41-24)34(48)43-36-45(30-26(49-6)18-23(33(39)47)20-28(30)53-36)14-11-10-13-44-29-25(42-35(44)40)17-22(32(38)46)19-27(29)50-15-12-16-51-54(7,8)37(3,4)5/h10-11,17-20H,9,12-16H2,1-8H3,(H2,38,46)(H2,39,47)(H2,40,42)/b11-10+,43-36-.

What are the key properties of N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 776.99 g/mol, XLogP of 5.49, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-6-carbamoyl-4-methoxy-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).