methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H47FN8O4 — CID 130401461

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130401461) has the molecular formula C43H47FN8O4 and a molecular weight of 758.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130401461
• Molecular Formula: C43H47FN8O4
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.37
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NCc5ccc(F)nc5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H47FN8O4/c1-24(2)38(51-43(55)56-3)42(54)52-18-4-5-34(52)39-46-22-32(49-39)28-11-7-26(8-12-28)27-9-13-29(14-10-27)33-23-47-40(50-33)36-30-15-16-31(19-30)37(36)41(53)48-21-25-6-17-35(44)45-20-25/h6-14,17,20,22-24,30-31,34,36-38H,4-5,15-16,18-19,21H2,1-3H3,(H,46,49)(H,47,50)(H,48,53)(H,51,55)/t30-,31+,34-,36+,37+,38-/m0/s1
• InChIKey: CNBVUSSEJXFWFL-VSPKKYMWSA-N
• XLogP: 7.16
• TPSA: 157.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130401461) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]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(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NCc5ccc(F)nc5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CNBVUSSEJXFWFL-VSPKKYMWSA-N. The full InChI is InChI=1S/C43H47FN8O4/c1-24(2)38(51-43(55)56-3)42(54)52-18-4-5-34(52)39-46-22-32(49-39)28-11-7-26(8-12-28)27-9-13-29(14-10-27)33-23-47-40(50-33)36-30-15-16-31(19-30)37(36)41(53)48-21-25-6-17-35(44)45-20-25/h6-14,17,20,22-24,30-31,34,36-38H,4-5,15-16,18-19,21H2,1-3H3,(H,46,49)(H,47,50)(H,48,53)(H,51,55)/t30-,31+,34-,36+,37+,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 758.90 g/mol, XLogP of 7.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[(6-fluoro-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130401461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).