methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate

C57H68N8O6 — CID 129200686

About methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate (PubChem CID 129200686) has the molecular formula C57H68N8O6 and a molecular weight of 961.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate
• PubChem CID: 129200686
• Molecular Formula: C57H68N8O6
• Molecular Weight: 961.22 g/mol
• Exact Mass: 960.53
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate
• SMILES: C=C(C)[C@H](NC(=O)OC)C(=O)N1C2CCC(CC2)[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5cnc([C@@H]6C7CCC(CC7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c3)C[C@H]4C)cc2)[nH]1
• InChI: InChI=1S/C57H68N8O6/c1-31(2)48(62-56(68)70-6)54(66)64-42-22-18-38(19-23-42)50(64)52-58-29-46(60-52)37-15-12-36(13-16-37)44-28-40-17-14-35(44)10-8-34-9-11-41(26-33(40)5)45(27-34)47-30-59-53(61-47)51-39-20-24-43(25-21-39)65(51)55(67)49(32(3)4)63-57(69)71-7/h9,11-17,27-30,32-33,38-39,42-43,48-51H,1,8,10,18-26H2,2-7H3,(H,58,60)(H,59,61)(H,62,68)(H,63,69)/t33-,38?,39?,42?,43?,48+,49+,50+,51+/m1/s1
• InChIKey: OQPXHWPSMSLCMV-NIVWODDMSA-N
• XLogP: 10.14
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.22
LogP ≤ 5	10.14
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-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate (CID 129200686) is methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate is C=C(C)[C@H](NC(=O)OC)C(=O)N1C2CCC(CC2)[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5cnc([C@@H]6C7CCC(CC7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c3)C[C@H]4C)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

The InChIKey is OQPXHWPSMSLCMV-NIVWODDMSA-N. The full InChI is InChI=1S/C57H68N8O6/c1-31(2)48(62-56(68)70-6)54(66)64-42-22-18-38(19-23-42)50(64)52-58-29-46(60-52)37-15-12-36(13-16-37)44-28-40-17-14-35(44)10-8-34-9-11-41(26-33(40)5)45(27-34)47-30-59-53(61-47)51-39-20-24-43(25-21-39)65(51)55(67)49(32(3)4)63-57(69)71-7/h9,11-17,27-30,32-33,38-39,42-43,48-51H,1,8,10,18-26H2,2-7H3,(H,58,60)(H,59,61)(H,62,68)(H,63,69)/t33-,38?,39?,42?,43?,48+,49+,50+,51+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate?

methyl N-[(2S)-1-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate has a molecular weight of 961.22 g/mol, XLogP of 10.14, 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-[(3S)-3-[5-[4-[(8R)-11-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.2]octan-3-yl]-1H-imidazol-5-yl]-8-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate is sourced from PubChem (CID 129200686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).