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

C43H54N8O8SSi — CID 127040221

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

methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127040221) has the molecular formula C43H54N8O8SSi and a molecular weight of 871.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 127040221
• Molecular Formula: C43H54N8O8SSi
• Molecular Weight: 871.11 g/mol
• Exact Mass: 870.36
• IUPAC Name: methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCS(=O)(=O)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H54N8O8SSi/c1-24(2)35(48-42(54)58-5)40(52)50-17-18-60(56,57)21-33(50)38-44-20-32(46-38)27-11-9-26(10-12-27)28-13-15-30-29(19-28)14-16-31-37(30)47-39(45-31)34-22-61(7,8)23-51(34)41(53)36(25(3)4)49-43(55)59-6/h9-16,19-20,24-25,33-36H,17-18,21-23H2,1-8H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t33-,34-,35-,36-/m0/s1
• InChIKey: NNHUEFOXBLNTOZ-ZYADHFCISA-N
• XLogP: 5.96
• TPSA: 208.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.11
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127040221) is methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCS(=O)(=O)C[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)c3)cc2)[nH]1)C(C)C.

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

The InChIKey is NNHUEFOXBLNTOZ-ZYADHFCISA-N. The full InChI is InChI=1S/C43H54N8O8SSi/c1-24(2)35(48-42(54)58-5)40(52)50-17-18-60(56,57)21-33(50)38-44-20-32(46-38)27-11-9-26(10-12-27)28-13-15-30-29(19-28)14-16-31-37(30)47-39(45-31)34-22-61(7,8)23-51(34)41(53)36(25(3)4)49-43(55)59-6/h9-16,19-20,24-25,33-36H,17-18,21-23H2,1-8H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t33-,34-,35-,36-/m0/s1.

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

methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 871.11 g/mol, XLogP of 5.96, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127040221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).