methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C53H67N7O6 — CID 122450786

About methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122450786) has the molecular formula C53H67N7O6 and a molecular weight of 898.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122450786
• Molecular Formula: C53H67N7O6
• Molecular Weight: 898.16 g/mol
• Exact Mass: 897.52
• IUPAC Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc([C@@H]7C[C@@]8(CCCOC8)CN7C(=O)[C@H](C)C7C[C@@H](C)O[C@H](C)C7)[nH]6)cc5)ccc43)[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
• InChI: InChI=1S/C53H67N7O6/c1-30(2)46(58-52(63)64-6)51(62)60-43-11-8-7-10-38(43)25-44(60)49-55-41-19-17-37-24-36(16-18-40(37)47(41)57-49)34-12-14-35(15-13-34)42-27-54-48(56-42)45-26-53(20-9-21-65-29-53)28-59(45)50(61)33(5)39-22-31(3)66-32(4)23-39/h12-19,24,27,30-33,38-39,43-46H,7-11,20-23,25-26,28-29H2,1-6H3,(H,54,56)(H,55,57)(H,58,63)/t31-,32-,33-,38+,43+,44+,45+,46+,53+/m1/s1
• InChIKey: LFCUJTCZHQKIMB-RSELVHQLSA-N
• XLogP: 9.90
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.16
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122450786) is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc([C@@H]7C[C@@]8(CCCOC8)CN7C(=O)[C@H](C)C7C[C@@H](C)O[C@H](C)C7)[nH]6)cc5)ccc43)[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LFCUJTCZHQKIMB-RSELVHQLSA-N. The full InChI is InChI=1S/C53H67N7O6/c1-30(2)46(58-52(63)64-6)51(62)60-43-11-8-7-10-38(43)25-44(60)49-55-41-19-17-37-24-36(16-18-40(37)47(41)57-49)34-12-14-35(15-13-34)42-27-54-48(56-42)45-26-53(20-9-21-65-29-53)28-59(45)50(61)33(5)39-22-31(3)66-32(4)23-39/h12-19,24,27,30-33,38-39,43-46H,7-11,20-23,25-26,28-29H2,1-6H3,(H,54,56)(H,55,57)(H,58,63)/t31-,32-,33-,38+,43+,44+,45+,46+,53+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 898.16 g/mol, XLogP of 9.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[7-[4-[2-[(3S,5S)-2-[(2R)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]propanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122450786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).