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

C37H50N8O7Si — CID 123148241

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

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123148241) has the molecular formula C37H50N8O7Si and a molecular weight of 746.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-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-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123148241
• Molecular Formula: C37H50N8O7Si
• Molecular Weight: 746.94 g/mol
• Exact Mass: 746.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-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(C#Cc2ccc(-c3cnc([C@@H]4C[Si](C)(C)CN4C(=O)[C@@H](NC(=O)OC)C(C)OC)[nH]3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C37H50N8O7Si/c1-22(2)30(42-36(48)51-5)34(46)44-17-9-10-28(44)32-38-18-26(40-32)16-13-24-11-14-25(15-12-24)27-19-39-33(41-27)29-20-53(7,8)21-45(29)35(47)31(23(3)50-4)43-37(49)52-6/h11-12,14-15,18-19,22-23,28-31H,9-10,17,20-21H2,1-8H3,(H,38,40)(H,39,41)(H,42,48)(H,43,49)/t23?,28-,29-,30-,31-/m0/s1
• InChIKey: CDIYRZBEJJJNMR-MJVFHSFESA-N
• XLogP: 4.13
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.94
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-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-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123148241) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-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-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-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-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-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(C#Cc2ccc(-c3cnc([C@@H]4C[Si](C)(C)CN4C(=O)[C@@H](NC(=O)OC)C(C)OC)[nH]3)cc2)[nH]1)C(C)C.

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

The InChIKey is CDIYRZBEJJJNMR-MJVFHSFESA-N. The full InChI is InChI=1S/C37H50N8O7Si/c1-22(2)30(42-36(48)51-5)34(46)44-17-9-10-28(44)32-38-18-26(40-32)16-13-24-11-14-25(15-12-24)27-19-39-33(41-27)29-20-53(7,8)21-45(29)35(47)31(23(3)50-4)43-37(49)52-6/h11-12,14-15,18-19,22-23,28-31H,9-10,17,20-21H2,1-8H3,(H,38,40)(H,39,41)(H,42,48)(H,43,49)/t23?,28-,29-,30-,31-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 746.94 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(5R)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123148241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).