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

C39H46N8O6Si — CID 71535614

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

methyl N-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 71535614) has the molecular formula C39H46N8O6Si and a molecular weight of 750.93 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 71535614
• Molecular Formula: C39H46N8O6Si
• Molecular Weight: 750.93 g/mol
• Exact Mass: 750.33
• IUPAC Name: methyl N-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@H]6CCCN6C(=O)[C@@H](C)NC(=O)OC)nc54)c3)cc2)[nH]1
• InChI: InChI=1S/C39H46N8O6Si/c1-22(41-38(50)52-3)36(48)46-17-7-8-31(46)35-43-29-16-14-27-18-26(13-15-28(27)33(29)45-35)24-9-11-25(12-10-24)30-19-40-34(44-30)32-20-54(5,6)21-47(32)37(49)23(2)42-39(51)53-4/h9-16,18-19,22-23,31-32H,7-8,17,20-21H2,1-6H3,(H,40,44)(H,41,50)(H,42,51)(H,43,45)/t22-,23+,31-,32+/m1/s1
• InChIKey: CCZNDLAQGTUTKY-JXEHIZOESA-N
• XLogP: 6.06
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.93
LogP ≤ 5	6.06
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-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 71535614) is methyl N-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@H]6CCCN6C(=O)[C@@H](C)NC(=O)OC)nc54)c3)cc2)[nH]1.

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

The InChIKey is CCZNDLAQGTUTKY-JXEHIZOESA-N. The full InChI is InChI=1S/C39H46N8O6Si/c1-22(41-38(50)52-3)36(48)46-17-7-8-31(46)35-43-29-16-14-27-18-26(13-15-28(27)33(29)45-35)24-9-11-25(12-10-24)30-19-40-34(44-30)32-20-54(5,6)21-47(32)37(49)23(2)42-39(51)53-4/h9-16,18-19,22-23,31-32H,7-8,17,20-21H2,1-6H3,(H,40,44)(H,41,50)(H,42,51)(H,43,45)/t22-,23+,31-,32+/m1/s1.

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

methyl N-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 750.93 g/mol, XLogP of 6.06, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2R)-2-[7-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71535614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).