methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H53ClN8O6Si — CID 78102420

About methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 78102420) has the molecular formula C43H53ClN8O6Si and a molecular weight of 841.49 g/mol. Its IUPAC name is methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 78102420
• Molecular Formula: C43H53ClN8O6Si
• Molecular Weight: 841.49 g/mol
• Exact Mass: 840.35
• IUPAC Name: methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C[Si](C)(C)CC1c1nc(-c2ccc(-c3ccc4c(ccc5[nH]c(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)nc54)c3)cc2)c(Cl)[nH]1)C(C)C
• InChI: InChI=1S/C43H53ClN8O6Si/c1-23(2)33(48-42(55)57-5)40(53)51-19-9-10-31(51)38-45-30-18-16-28-20-27(15-17-29(28)36(30)47-38)25-11-13-26(14-12-25)35-37(44)50-39(46-35)32-21-59(7,8)22-52(32)41(54)34(24(3)4)49-43(56)58-6/h11-18,20,23-24,31-34H,9-10,19,21-22H2,1-8H3,(H,45,47)(H,46,50)(H,48,55)(H,49,56)
• InChIKey: YSPNDLOVFNUFMA-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.49
LogP ≤ 5	7.98
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-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 78102420) is methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-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-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C[Si](C)(C)CC1c1nc(-c2ccc(-c3ccc4c(ccc5[nH]c(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)nc54)c3)cc2)c(Cl)[nH]1)C(C)C.

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

The InChIKey is YSPNDLOVFNUFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53ClN8O6Si/c1-23(2)33(48-42(55)57-5)40(53)51-19-9-10-31(51)38-45-30-18-16-28-20-27(15-17-29(28)36(30)47-38)25-11-13-26(14-12-25)35-37(44)50-39(46-35)32-21-59(7,8)22-52(32)41(54)34(24(3)4)49-43(56)58-6/h11-18,20,23-24,31-34H,9-10,19,21-22H2,1-8H3,(H,45,47)(H,46,50)(H,48,55)(H,49,56).

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

methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 841.49 g/mol, XLogP of 7.98, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[7-[4-[5-chloro-2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-4-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 78102420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).