methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H52N8O6 — CID 67991520

About methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67991520) has the molecular formula C45H52N8O6 and a molecular weight of 800.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67991520
• Molecular Formula: C45H52N8O6
• Molecular Weight: 800.96 g/mol
• Exact Mass: 800.40
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc(C7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C45H52N8O6/c1-25(2)38(50-44(56)58-6)42(54)52-18-8-9-36(52)40-46-23-35(49-40)33-17-16-31-20-30(14-15-32(31)21-33)28-10-12-29(13-11-28)34-22-47-41(48-34)37-19-27(5)24-53(37)43(55)39(26(3)4)51-45(57)59-7/h10-17,20-23,25-26,36-39H,5,8-9,18-19,24H2,1-4,6-7H3,(H,46,49)(H,47,48)(H,50,56)(H,51,57)/t36?,37-,38-,39-/m0/s1
• InChIKey: BOZHGANQVCWTHR-CZOQLUTRSA-N
• XLogP: 7.54
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.96
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67991520) is methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(-c6cnc(C7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BOZHGANQVCWTHR-CZOQLUTRSA-N. The full InChI is InChI=1S/C45H52N8O6/c1-25(2)38(50-44(56)58-6)42(54)52-18-8-9-36(52)40-46-23-35(49-40)33-17-16-31-20-30(14-15-32(31)21-33)28-10-12-29(13-11-28)34-22-47-41(48-34)37-19-27(5)24-53(37)43(55)39(26(3)4)51-45(57)59-7/h10-17,20-23,25-26,36-39H,5,8-9,18-19,24H2,1-4,6-7H3,(H,46,49)(H,47,48)(H,50,56)(H,51,57)/t36?,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 800.96 g/mol, XLogP of 7.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67991520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).