methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H64N8O6Si — CID 53390784

About methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53390784) has the molecular formula C50H64N8O6Si and a molecular weight of 901.20 g/mol. Its IUPAC name is methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53390784
• Molecular Formula: C50H64N8O6Si
• Molecular Weight: 901.20 g/mol
• Exact Mass: 900.47
• IUPAC Name: methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC1CC(CC)N(C(=O)C(NC(=O)OC)C(C)C)[C@@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7C[Si](C)(C)CCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1
• InChI: InChI=1S/C50H64N8O6Si/c1-11-29-25-34(12-2)58(48(60)41(28(5)6)56-50(62)64-8)44(29)46-52-38-20-16-33-24-31(14-18-36(33)43(38)54-46)30-13-17-35-32(23-30)15-19-37-42(35)53-45(51-37)39-26-65(9,10)22-21-57(39)47(59)40(27(3)4)55-49(61)63-7/h13-20,23-24,27-29,34,39-41,44H,11-12,21-22,25-26H2,1-10H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t29?,34?,39?,40?,41?,44-/m0/s1
• InChIKey: FQKVCQLNFBHUAS-KJMFDKJKSA-N
• XLogP: 9.84
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.20
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	4
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-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53390784) is methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC1CC(CC)N(C(=O)C(NC(=O)OC)C(C)C)[C@@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7C[Si](C)(C)CCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1.

What is the InChIKey of methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is FQKVCQLNFBHUAS-KJMFDKJKSA-N. The full InChI is InChI=1S/C50H64N8O6Si/c1-11-29-25-34(12-2)58(48(60)41(28(5)6)56-50(62)64-8)44(29)46-52-38-20-16-33-24-31(14-18-36(33)43(38)54-46)30-13-17-35-32(23-30)15-19-37-42(35)53-45(51-37)39-26-65(9,10)22-21-57(39)47(59)40(27(3)4)55-49(61)63-7/h13-20,23-24,27-29,34,39-41,44H,11-12,21-22,25-26H2,1-10H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t29?,34?,39?,40?,41?,44-/m0/s1.

What are the key properties of methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 901.20 g/mol, XLogP of 9.84, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-3,5-diethyl-2-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethyl-1,4-azasilinan-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53390784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).