Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C₅₄H₆₉F₃N₁₀O₈Si — CID 153312791

About Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 153312791) has the molecular formula C₅₄H₆₉F₃N₁₀O₈Si and a molecular weight of 1071.29 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 153312791
• Molecular Formula: C₅₄H₆₉F₃N₁₀O₈Si
• Molecular Weight: 1071.29 g/mol
• Exact Mass: 1070.50
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2cc(F)c([C@@H]3CC[C@@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc4)N3c3cc(F)c(N4CC[Si](C)(C)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C54H69F3N10O8Si/c1-30(72-3)46(62-53(70)74-5)51(68)65-19-9-11-44(65)49-58-29-41(61-49)32-13-15-33(16-14-32)42-17-18-43(67(42)34-25-37(56)48(38(57)26-34)64-21-23-76(7,8)24-22-64)35-27-39-40(28-36(35)55)60-50(59-39)45-12-10-20-66(45)52(69)47(31(2)73-4)63-54(71)75-6/h13-16,25-31,42-47H,9-12,17-24H2,1-8H3,(H,58,61)(H,59,60)(H,62,70)(H,63,71)/t30-,31-,42+,43+,44+,45?,46+,47+/m1/s1
• InChIKey: NBDHDBVRCYVWBV-NWKLQWTESA-N
• XLogP: 8.83
• TPSA: 199.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.29
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 153312791) is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2cc(F)c([C@@H]3CC[C@@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc4)N3c3cc(F)c(N4CC[Si](C)(C)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC.

What is the InChIKey of Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is NBDHDBVRCYVWBV-NWKLQWTESA-N. The full InChI is InChI=1S/C54H69F3N10O8Si/c1-30(72-3)46(62-53(70)74-5)51(68)65-19-9-11-44(65)49-58-29-41(61-49)32-13-15-33(16-14-32)42-17-18-43(67(42)34-25-37(56)48(38(57)26-34)64-21-23-76(7,8)24-22-64)35-27-39-40(28-36(35)55)60-50(59-39)45-12-10-20-66(45)52(69)47(31(2)73-4)63-54(71)75-6/h13-16,25-31,42-47H,9-12,17-24H2,1-8H3,(H,58,61)(H,59,60)(H,62,70)(H,63,71)/t30-,31-,42+,43+,44+,45?,46+,47+/m1/s1.

What are the key properties of Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1071.29 g/mol, XLogP of 8.83, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[(2S,5S)-1-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3,5-difluorophenyl]-5-[6-fluoro-2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 153312791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153312791 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.