methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H71N9O4Si — CID 89467311

About methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89467311) has the molecular formula C54H71N9O4Si and a molecular weight of 938.31 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89467311
• Molecular Formula: C54H71N9O4Si
• Molecular Weight: 938.31 g/mol
• Exact Mass: 937.54
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(CC)[C@@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)c3ccc(C(C)(C)C)cc3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C54H71N9O4Si/c1-11-60(12-2)48(38-17-14-13-15-18-38)52(65)63-34-68(9,10)33-46(63)50-56-42-27-21-37(30-44(42)58-50)32-61(40-24-22-39(23-25-40)54(5,6)7)31-36-20-26-41-43(29-36)57-49(55-41)45-19-16-28-62(45)51(64)47(35(3)4)59-53(66)67-8/h13-15,17-18,20-27,29-30,35,45-48H,11-12,16,19,28,31-34H2,1-10H3,(H,55,57)(H,56,58)(H,59,66)/t45-,46-,47-,48+/m0/s1
• InChIKey: VZNBBXCUVUTPFP-CJXWJHJYSA-N
• XLogP: 10.20
• TPSA: 142.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.31
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89467311) is methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(CC)[C@@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2ccc(CN(Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)c3ccc(C(C)(C)C)cc3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VZNBBXCUVUTPFP-CJXWJHJYSA-N. The full InChI is InChI=1S/C54H71N9O4Si/c1-11-60(12-2)48(38-17-14-13-15-18-38)52(65)63-34-68(9,10)33-46(63)50-56-42-27-21-37(30-44(42)58-50)32-61(40-24-22-39(23-25-40)54(5,6)7)31-36-20-26-41-43(29-36)57-49(55-41)45-19-16-28-62(45)51(64)47(35(3)4)59-53(66)67-8/h13-15,17-18,20-27,29-30,35,45-48H,11-12,16,19,28,31-34H2,1-10H3,(H,55,57)(H,56,58)(H,59,66)/t45-,46-,47-,48+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 938.31 g/mol, XLogP of 10.20, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[[4-tert-butyl-N-[[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]methyl]anilino]methyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89467311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).