methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-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

C50H56N8O6 — CID 121258382

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-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,4R)-1-[2-(methoxycarbonylamino)-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 121258382) has the molecular formula C50H56N8O6 and a molecular weight of 865.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-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,4R)-1-[2-(methoxycarbonylamino)-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: 121258382
• Molecular Formula: C50H56N8O6
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-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: COC(=O)NC(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
• InChI: InChI=1S/C50H56N8O6/c1-29(2)43(55-49(61)63-5)47(59)57-22-10-13-41(57)45-51-27-40(54-45)37-21-20-35-23-34(18-19-36(35)24-37)32-14-16-33(17-15-32)39-26-52-46(53-39)42-25-38(31-11-8-7-9-12-31)28-58(42)48(60)44(30(3)4)56-50(62)64-6/h7-9,11-12,14-21,23-24,26-27,29-30,38,41-44H,10,13,22,25,28H2,1-6H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t38-,41-,42-,43-,44?/m0/s1
• InChIKey: NPIKIEAGIXVQQE-OPICHDKDSA-N
• XLogP: 8.77
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-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,4R)-1-[2-(methoxycarbonylamino)-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 121258382) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-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,4R)-1-[2-(methoxycarbonylamino)-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,4R)-1-[2-(methoxycarbonylamino)-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 COC(=O)NC(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.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-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 NPIKIEAGIXVQQE-OPICHDKDSA-N. The full InChI is InChI=1S/C50H56N8O6/c1-29(2)43(55-49(61)63-5)47(59)57-22-10-13-41(57)45-51-27-40(54-45)37-21-20-35-23-34(18-19-36(35)24-37)32-14-16-33(17-15-32)39-26-52-46(53-39)42-25-38(31-11-8-7-9-12-31)28-58(42)48(60)44(30(3)4)56-50(62)64-6/h7-9,11-12,14-21,23-24,26-27,29-30,38,41-44H,10,13,22,25,28H2,1-6H3,(H,51,54)(H,52,53)(H,55,61)(H,56,62)/t38-,41-,42-,43-,44?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)-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,4R)-1-[2-(methoxycarbonylamino)-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 865.05 g/mol, XLogP of 8.77, 12 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,4R)-1-[2-(methoxycarbonylamino)-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 121258382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).