methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C43H56N8O8Si — CID 123779570

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123779570) has the molecular formula C43H56N8O8Si and a molecular weight of 841.05 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123779570
• Molecular Formula: C43H56N8O8Si
• Molecular Weight: 841.05 g/mol
• Exact Mass: 840.40
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2cccc(Oc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C43H56N8O8Si/c1-26(2)36(48-42(54)56-3)40(52)51-25-60(5,6)24-35(51)39-45-23-33(47-39)29-9-7-10-31(21-29)59-30-14-12-27(13-15-30)32-22-44-38(46-32)34-11-8-18-50(34)41(53)37(49-43(55)57-4)28-16-19-58-20-17-28/h7,9-10,12-15,21-23,26,28,34-37H,8,11,16-20,24-25H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t34-,35-,36-,37-/m0/s1
• InChIKey: FQJWCZCATRMAEU-BQYLNSIHSA-N
• XLogP: 6.59
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.05
LogP ≤ 5	6.59
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-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 123779570) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1c1ncc(-c2cccc(Oc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is FQJWCZCATRMAEU-BQYLNSIHSA-N. The full InChI is InChI=1S/C43H56N8O8Si/c1-26(2)36(48-42(54)56-3)40(52)51-25-60(5,6)24-35(51)39-45-23-33(47-39)29-9-7-10-31(21-29)59-30-14-12-27(13-15-30)32-22-44-38(46-32)34-11-8-18-50(34)41(53)37(49-43(55)57-4)28-16-19-58-20-17-28/h7,9-10,12-15,21-23,26,28,34-37H,8,11,16-20,24-25H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t34-,35-,36-,37-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 841.05 g/mol, XLogP of 6.59, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[3-[2-[(5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123779570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).