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

C41H54N8O8Si — CID 123307997

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

methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123307997) has the molecular formula C41H54N8O8Si and a molecular weight of 815.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123307997
• Molecular Formula: C41H54N8O8Si
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(Oc3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)OC)[nH]4)cc3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C41H54N8O8Si/c1-24(2)34(46-40(52)55-5)38(50)48-18-10-13-32(48)36-42-21-31(45-36)27-11-9-12-29(19-27)57-28-16-14-26(15-17-28)30-20-43-37(44-30)33-22-58(7,8)23-49(33)39(51)35(25(3)54-4)47-41(53)56-6/h9,11-12,14-17,19-21,24-25,32-35H,10,13,18,22-23H2,1-8H3,(H,42,45)(H,43,44)(H,46,52)(H,47,53)/t25?,32-,33-,34-,35-/m0/s1
• InChIKey: GPSTURMDKKSQMA-AUZJGOIOSA-N
• XLogP: 6.19
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	6.19
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-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123307997) is methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(Oc3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)OC)[nH]4)cc3)c2)[nH]1)C(C)C.

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

The InChIKey is GPSTURMDKKSQMA-AUZJGOIOSA-N. The full InChI is InChI=1S/C41H54N8O8Si/c1-24(2)34(46-40(52)55-5)38(50)48-18-10-13-32(48)36-42-21-31(45-36)27-11-9-12-29(19-27)57-28-16-14-26(15-17-28)30-20-43-37(44-30)33-22-58(7,8)23-49(33)39(51)35(25(3)54-4)47-41(53)56-6/h9,11-12,14-17,19-21,24-25,32-35H,10,13,18,22-23H2,1-8H3,(H,42,45)(H,43,44)(H,46,52)(H,47,53)/t25?,32-,33-,34-,35-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 815.02 g/mol, XLogP of 6.19, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123307997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).