methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C51H62F2N8O7Si — CID 162591722

About methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 162591722) has the molecular formula C51H62F2N8O7Si and a molecular weight of 965.19 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 162591722
• Molecular Formula: C51H62F2N8O7Si
• Molecular Weight: 965.19 g/mol
• Exact Mass: 964.45
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCCCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc3-4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H62F2N8O7Si/c1-29(2)43(58-49(64)66-3)47(62)61-28-69(5,6)27-42(61)46-55-38-17-14-32(25-39(38)56-46)31-12-15-34-35-16-13-33(24-37(35)51(52,53)36(34)23-31)40-26-54-45(57-40)41-11-9-7-8-10-20-60(41)48(63)44(59-50(65)67-4)30-18-21-68-22-19-30/h12-17,23-26,29-30,41-44H,7-11,18-22,27-28H2,1-6H3,(H,54,57)(H,55,56)(H,58,64)(H,59,65)/t41-,42-,43-,44-/m0/s1
• InChIKey: XEIZSISYNOEUBF-ITMZJIMRSA-N
• XLogP: 9.24
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.19
LogP ≤ 5	9.24
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-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 162591722) is methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCCCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc3-4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is XEIZSISYNOEUBF-ITMZJIMRSA-N. The full InChI is InChI=1S/C51H62F2N8O7Si/c1-29(2)43(58-49(64)66-3)47(62)61-28-69(5,6)27-42(61)46-55-38-17-14-32(25-39(38)56-46)31-12-15-34-35-16-13-33(24-37(35)51(52,53)36(34)23-31)40-26-54-45(57-40)41-11-9-7-8-10-20-60(41)48(63)44(59-50(65)67-4)30-18-21-68-22-19-30/h12-17,23-26,29-30,41-44H,7-11,18-22,27-28H2,1-6H3,(H,54,57)(H,55,56)(H,58,64)(H,59,65)/t41-,42-,43-,44-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 965.19 g/mol, XLogP of 9.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[9,9-difluoro-7-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]azocan-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 162591722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).