methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate

C54H64N8O6 — CID 89043942

About methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 89043942) has the molecular formula C54H64N8O6 and a molecular weight of 921.16 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 89043942
• Molecular Formula: C54H64N8O6
• Molecular Weight: 921.16 g/mol
• Exact Mass: 920.49
• IUPAC Name: methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1[C@H](c2ncc(C3CCC(c4ccc(-c5cnc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@H](NC6OCO6)c6ccccc6)[nH]5)cc4)CC3)[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1
• InChI: InChI=1S/C54H64N8O6/c1-66-53(65)59-47(37-12-4-2-5-13-37)51(63)61-43-18-10-8-16-39(43)28-45(61)49-55-30-41(57-49)35-24-20-33(21-25-35)34-22-26-36(27-23-34)42-31-56-50(58-42)46-29-40-17-9-11-19-44(40)62(46)52(64)48(60-54-67-32-68-54)38-14-6-3-7-15-38/h2-7,12-15,22-23,26-27,30-31,33,35,39-40,43-48,54,60H,8-11,16-21,24-25,28-29,32H2,1H3,(H,55,57)(H,56,58)(H,59,65)/t33?,35?,39-,40-,43-,44-,45-,46-,47+,48+/m0/s1
• InChIKey: UNSPGAGDSMFKBG-QDTUAWNUSA-N
• XLogP: 9.62
• TPSA: 166.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.16
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 89043942) is methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1[C@H](c2ncc(C3CCC(c4ccc(-c5cnc([C@@H]6C[C@@H]7CCCC[C@@H]7N6C(=O)[C@H](NC6OCO6)c6ccccc6)[nH]5)cc4)CC3)[nH]2)C[C@@H]2CCCC[C@@H]21)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is UNSPGAGDSMFKBG-QDTUAWNUSA-N. The full InChI is InChI=1S/C54H64N8O6/c1-66-53(65)59-47(37-12-4-2-5-13-37)51(63)61-43-18-10-8-16-39(43)28-45(61)49-55-30-41(57-49)35-24-20-33(21-25-35)34-22-26-36(27-23-34)42-31-56-50(58-42)46-29-40-17-9-11-19-44(40)62(46)52(64)48(60-54-67-32-68-54)38-14-6-3-7-15-38/h2-7,12-15,22-23,26-27,30-31,33,35,39-40,43-48,54,60H,8-11,16-21,24-25,28-29,32H2,1H3,(H,55,57)(H,56,58)(H,59,65)/t33?,35?,39-,40-,43-,44-,45-,46-,47+,48+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 921.16 g/mol, XLogP of 9.62, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(2S,3aS,7aS)-1-[(2R)-2-(1,3-dioxetan-2-ylamino)-2-phenylacetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 89043942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).