methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H47F3N8O7 — CID 54767323

About methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54767323) has the molecular formula C41H47F3N8O7 and a molecular weight of 820.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 54767323
• Molecular Formula: C41H47F3N8O7
• Molecular Weight: 820.87 g/mol
• Exact Mass: 820.35
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(C#Cc4[nH]c(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4C(F)(F)F)ccc3c2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C41H47F3N8O7/c1-22(2)32(48-39(55)58-5)37(53)52-18-8-10-31(52)36-46-28(34(50-36)41(42,43)44)16-12-24-11-13-26-20-27(15-14-25(26)19-24)29-21-45-35(47-29)30-9-7-17-51(30)38(54)33(23(3)57-4)49-40(56)59-6/h11,13-15,19-23,30-33H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,50)(H,48,55)(H,49,56)/t23-,30?,31?,32+,33?/m1/s1
• InChIKey: BMKWBANLARLCBH-GRPQWHHJSA-N
• XLogP: 5.84
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.87
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54767323) is methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3cc(C#Cc4[nH]c(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4C(F)(F)F)ccc3c2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BMKWBANLARLCBH-GRPQWHHJSA-N. The full InChI is InChI=1S/C41H47F3N8O7/c1-22(2)32(48-39(55)58-5)37(53)52-18-8-10-31(52)36-46-28(34(50-36)41(42,43)44)16-12-24-11-13-26-20-27(15-14-25(26)19-24)29-21-45-35(47-29)30-9-7-17-51(30)38(54)33(23(3)57-4)49-40(56)59-6/h11,13-15,19-23,30-33H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,50)(H,48,55)(H,49,56)/t23-,30?,31?,32+,33?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 820.87 g/mol, XLogP of 5.84, 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-[2-[5-[2-[6-[2-[1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-4-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54767323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).