methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C45H58N8O6Si — CID 71535613

About methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 71535613) has the molecular formula C45H58N8O6Si and a molecular weight of 835.10 g/mol. Its IUPAC name is methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 71535613
• Molecular Formula: C45H58N8O6Si
• Molecular Weight: 835.10 g/mol
• Exact Mass: 834.42
• IUPAC Name: methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)C(NC(=O)OC)C(=O)N1CCC[C@@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[Si](C)(C)CN6C(=O)C(NC(=O)OC)[C@@H](C)CC)[nH]5)cc4)ccc32)[nH]1
• InChI: InChI=1S/C45H58N8O6Si/c1-9-26(3)37(50-44(56)58-5)42(54)52-21-11-12-35(52)41-47-33-20-18-31-22-30(17-19-32(31)39(33)49-41)28-13-15-29(16-14-28)34-23-46-40(48-34)36-24-60(7,8)25-53(36)43(55)38(27(4)10-2)51-45(57)59-6/h13-20,22-23,26-27,35-38H,9-12,21,24-25H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t26-,27-,35+,36-,37?,38?/m0/s1
• InChIKey: GSMVIHWILUUJDL-FTVIGMQNSA-N
• XLogP: 8.11
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.10
LogP ≤ 5	8.11
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-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 71535613) is methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)C(NC(=O)OC)C(=O)N1CCC[C@@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6C[Si](C)(C)CN6C(=O)C(NC(=O)OC)[C@@H](C)CC)[nH]5)cc4)ccc32)[nH]1.

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

The InChIKey is GSMVIHWILUUJDL-FTVIGMQNSA-N. The full InChI is InChI=1S/C45H58N8O6Si/c1-9-26(3)37(50-44(56)58-5)42(54)52-21-11-12-35(52)41-47-33-20-18-31-22-30(17-19-32(31)39(33)49-41)28-13-15-29(16-14-28)34-23-46-40(48-34)36-24-60(7,8)25-53(36)43(55)38(27(4)10-2)51-45(57)59-6/h13-20,22-23,26-27,35-38H,9-12,21,24-25H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t26-,27-,35+,36-,37?,38?/m0/s1.

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

methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 835.10 g/mol, XLogP of 8.11, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 71535613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).