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

C44H52N8O6 — CID 139299574

About methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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 139299574) has the molecular formula C44H52N8O6 and a molecular weight of 788.95 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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: 139299574
• Molecular Formula: C44H52N8O6
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.40
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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: CCC(NC(=O)OC)C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C44H52N8O6/c1-7-33(49-43(55)57-5)41(53)52-24-26(4)19-37(52)40-46-22-34(47-40)28-12-10-27(11-13-28)29-14-15-31-21-32(17-16-30(31)20-29)35-23-45-39(48-35)36-9-8-18-51(36)42(54)38(25(2)3)50-44(56)58-6/h10-17,20-23,25-26,33,36-38H,7-9,18-19,24H2,1-6H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)/t26-,33?,36+,37+,38?/m1/s1
• InChIKey: GWNYFFZZBPULOP-HQMDXYLASA-N
• XLogP: 7.38
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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 139299574) is methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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 CCC(NC(=O)OC)C(=O)N1C[C@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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 GWNYFFZZBPULOP-HQMDXYLASA-N. The full InChI is InChI=1S/C44H52N8O6/c1-7-33(49-43(55)57-5)41(53)52-24-26(4)19-37(52)40-46-22-34(47-40)28-12-10-27(11-13-28)29-14-15-31-21-32(17-16-30(31)20-29)35-23-45-39(48-35)36-9-8-18-51(36)42(54)38(25(2)3)50-44(56)58-6/h10-17,20-23,25-26,33,36-38H,7-9,18-19,24H2,1-6H3,(H,45,48)(H,46,47)(H,49,55)(H,50,56)/t26-,33?,36+,37+,38?/m1/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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 788.95 g/mol, XLogP of 7.38, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[6-[4-[2-[(2S,4R)-1-[2-(methoxycarbonylamino)butanoyl]-4-methylpyrrolidin-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 139299574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).