methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

C41H54N8O8Si — CID 123592861

About methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 123592861) has the molecular formula C41H54N8O8Si and a molecular weight of 815.02 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 123592861
• Molecular Formula: C41H54N8O8Si
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.38
• IUPAC Name: methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@@H](O)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)[C@@H](NC(=O)OC)[C@H](O)CC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H54N8O8Si/c1-7-32(50)34(46-40(54)56-3)38(52)48-19-9-10-30(48)36-42-20-28(44-36)26-15-11-24(12-16-26)25-13-17-27(18-14-25)29-21-43-37(45-29)31-22-58(5,6)23-49(31)39(53)35(33(51)8-2)47-41(55)57-4/h11-18,20-21,30-35,50-51H,7-10,19,22-23H2,1-6H3,(H,42,44)(H,43,45)(H,46,54)(H,47,55)/t30-,31-,32+,33+,34-,35-/m0/s1
• InChIKey: REUBCRSRBDWODL-GWOGFPGRSA-N
• XLogP: 4.92
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• 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	4.92
H-Bond Donors ≤ 5	6
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,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 123592861) is methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CC[C@@H](O)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[Si](C)(C)CN5C(=O)[C@@H](NC(=O)OC)[C@H](O)CC)[nH]4)cc3)cc2)[nH]1.

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

The InChIKey is REUBCRSRBDWODL-GWOGFPGRSA-N. The full InChI is InChI=1S/C41H54N8O8Si/c1-7-32(50)34(46-40(54)56-3)38(52)48-19-9-10-30(48)36-42-20-28(44-36)26-15-11-24(12-16-26)25-13-17-27(18-14-25)29-21-43-37(45-29)31-22-58(5,6)23-49(31)39(53)35(33(51)8-2)47-41(55)57-4/h11-18,20-21,30-35,50-51H,7-10,19,22-23H2,1-6H3,(H,42,44)(H,43,45)(H,46,54)(H,47,55)/t30-,31-,32+,33+,34-,35-/m0/s1.

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

methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 815.02 g/mol, XLogP of 4.92, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(5R)-1-[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)pentanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 123592861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).