methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H56N8O7Si — CID 71538406

About methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71538406) has the molecular formula C47H56N8O7Si and a molecular weight of 873.10 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71538406
• Molecular Formula: C47H56N8O7Si
• Molecular Weight: 873.10 g/mol
• Exact Mass: 872.40
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)C(C)C)[nH]6)cc5c4)ccc32)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C47H56N8O7Si/c1-26(2)39(52-46(58)61-5)44(56)54-19-9-10-37(54)42-48-23-36(50-42)32-14-12-28-11-13-29(21-33(28)22-32)30-15-17-34-31(20-30)16-18-35-41(34)51-43(49-35)38-24-63(7,8)25-55(38)45(57)40(27(3)60-4)53-47(59)62-6/h11-18,20-23,26-27,37-40H,9-10,19,24-25H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t27-,37+,38+,39-,40?/m1/s1
• InChIKey: QQJPXVSAIWNBSN-JDNCWGOASA-N
• XLogP: 7.86
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.10
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71538406) is methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C[Si](C)(C)C[C@H]1c1nc2c(ccc3cc(-c4ccc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)C(C)C)[nH]6)cc5c4)ccc32)[nH]1)[C@@H](C)OC.

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

The InChIKey is QQJPXVSAIWNBSN-JDNCWGOASA-N. The full InChI is InChI=1S/C47H56N8O7Si/c1-26(2)39(52-46(58)61-5)44(56)54-19-9-10-37(54)42-48-23-36(50-42)32-14-12-28-11-13-29(21-33(28)22-32)30-15-17-34-31(20-30)16-18-35-41(34)51-43(49-35)38-24-63(7,8)25-55(38)45(57)40(27(3)60-4)53-47(59)62-6/h11-18,20-23,26-27,37-40H,9-10,19,24-25H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t27-,37+,38+,39-,40?/m1/s1.

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

methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 873.10 g/mol, XLogP of 7.86, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[5-[7-[2-[(5R)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71538406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).