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

C43H51ClN8O8 — CID 129022351

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

methyl N-[(2S)-1-[(2S,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 129022351) has the molecular formula C43H51ClN8O8 and a molecular weight of 843.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 129022351
• Molecular Formula: C43H51ClN8O8
• Molecular Weight: 843.38 g/mol
• Exact Mass: 842.35
• IUPAC Name: methyl N-[(2S)-1-[(2S,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: C#C[C@@H]1CC[C@@H](c2nc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H](C)N6C(=O)[C@H](CCOC)NC(=O)OC)[nH]5)cc4)cc3)c(Cl)[nH]2)N1C(=O)[C@H](CCOC)NC(=O)OC
• InChI: InChI=1S/C43H51ClN8O8/c1-7-30-17-19-35(52(30)41(54)32(21-23-58-4)48-43(56)60-6)39-49-36(37(44)50-39)29-15-11-27(12-16-29)26-9-13-28(14-10-26)33-24-45-38(46-33)34-18-8-25(2)51(34)40(53)31(20-22-57-3)47-42(55)59-5/h1,9-16,24-25,30-32,34-35H,8,17-23H2,2-6H3,(H,45,46)(H,47,55)(H,48,56)(H,49,50)/t25-,30-,31+,32+,34+,35+/m1/s1
• InChIKey: RDDQHLMMADFHIX-RGWAWPQASA-N
• XLogP: 6.03
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.38
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate (CID 129022351) is methyl N-[(2S)-1-[(2S,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate is C#C[C@@H]1CC[C@@H](c2nc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H](C)N6C(=O)[C@H](CCOC)NC(=O)OC)[nH]5)cc4)cc3)c(Cl)[nH]2)N1C(=O)[C@H](CCOC)NC(=O)OC.

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

The InChIKey is RDDQHLMMADFHIX-RGWAWPQASA-N. The full InChI is InChI=1S/C43H51ClN8O8/c1-7-30-17-19-35(52(30)41(54)32(21-23-58-4)48-43(56)60-6)39-49-36(37(44)50-39)29-15-11-27(12-16-29)26-9-13-28(14-10-26)33-24-45-38(46-33)34-18-8-25(2)51(34)40(53)31(20-22-57-3)47-42(55)59-5/h1,9-16,24-25,30-32,34-35H,8,17-23H2,2-6H3,(H,45,46)(H,47,55)(H,48,56)(H,49,50)/t25-,30-,31+,32+,34+,35+/m1/s1.

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

methyl N-[(2S)-1-[(2S,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 843.38 g/mol, XLogP of 6.03, 15 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,5R)-2-[5-[4-[4-[5-chloro-2-[(2S,5S)-5-ethynyl-1-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-4-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129022351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).