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

C51H58N8O5 — CID 58316448

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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 58316448) has the molecular formula C51H58N8O5 and a molecular weight of 863.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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: 58316448
• Molecular Formula: C51H58N8O5
• Molecular Weight: 863.08 g/mol
• Exact Mass: 862.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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=C(N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C)OC
• InChI: InChI=1S/C51H58N8O5/c1-30(2)45(54-32(5)63-6)50(61)59-29-40(33-12-9-8-10-13-33)26-44(59)48-53-27-41(55-48)35-17-15-34(16-18-35)36-19-20-38-25-39(22-21-37(38)24-36)42-28-52-47(56-42)43-14-11-23-58(43)49(60)46(31(3)4)57-51(62)64-7/h8-10,12-13,15-22,24-25,27-28,30-31,40,43-46,54H,5,11,14,23,26,29H2,1-4,6-7H3,(H,52,56)(H,53,55)(H,57,62)/t40-,43+,44+,45+,46+/m1/s1
• InChIKey: WFBLJQRICQVHNA-SJOGUAEASA-N
• XLogP: 9.12
• TPSA: 157.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.08
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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 58316448) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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=C(N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C)OC.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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 WFBLJQRICQVHNA-SJOGUAEASA-N. The full InChI is InChI=1S/C51H58N8O5/c1-30(2)45(54-32(5)63-6)50(61)59-29-40(33-12-9-8-10-13-33)26-44(59)48-53-27-41(55-48)35-17-15-34(16-18-35)36-19-20-38-25-39(22-21-37(38)24-36)42-28-52-47(56-42)43-14-11-23-58(43)49(60)46(31(3)4)57-51(62)64-7/h8-10,12-13,15-22,24-25,27-28,30-31,40,43-46,54H,5,11,14,23,26,29H2,1-4,6-7H3,(H,52,56)(H,53,55)(H,57,62)/t40-,43+,44+,45+,46+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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 863.08 g/mol, XLogP of 9.12, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]-4-phenylpyrrolidin-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 58316448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).