methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H56N8O8 — CID 70642410

About methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70642410) has the molecular formula C46H56N8O8 and a molecular weight of 849.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70642410
• Molecular Formula: C46H56N8O8
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.42
• IUPAC Name: methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H]2CC[C@@]1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@]67CC[C@@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5c4OCCO5)cc3)[nH]1)C2)C(C)C
• InChI: InChI=1S/C46H56N8O8/c1-25(2)35(51-43(57)59-5)39(55)53-23-27-13-15-45(53,19-27)41-47-21-33(49-41)30-9-7-29(8-10-30)31-11-12-32(38-37(31)61-17-18-62-38)34-22-48-42(50-34)46-16-14-28(20-46)24-54(46)40(56)36(26(3)4)52-44(58)60-6/h7-12,21-22,25-28,35-36H,13-20,23-24H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,28-,35+,36+,45+,46+/m1/s1
• InChIKey: AODYBKHKAVTKIE-YOZMXCEJSA-N
• XLogP: 6.34
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70642410) is methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H]2CC[C@@]1(c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@]67CC[C@@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C7)[nH]5)c5c4OCCO5)cc3)[nH]1)C2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AODYBKHKAVTKIE-YOZMXCEJSA-N. The full InChI is InChI=1S/C46H56N8O8/c1-25(2)35(51-43(57)59-5)39(55)53-23-27-13-15-45(53,19-27)41-47-21-33(49-41)30-9-7-29(8-10-30)31-11-12-32(38-37(31)61-17-18-62-38)34-22-48-42(50-34)46-16-14-28(20-46)24-54(46)40(56)36(26(3)4)52-44(58)60-6/h7-12,21-22,25-28,35-36H,13-20,23-24H2,1-6H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t27-,28-,35+,36+,45+,46+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 849.00 g/mol, XLogP of 6.34, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1S,4R)-1-[5-[4-[5-[2-[(1S,4R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-1-yl]-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70642410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).