Question 1

What is the IUPAC name of methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate?

Accepted Answer

The IUPAC name of methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 46908658) is methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate.

Question 2

What is the SMILES notation for methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate?

Accepted Answer

The canonical SMILES for methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1C[C@H]2CCCC[C@H]2[C@H]1c1ncc(-c2ccc3c(c2)Cc2cc(-c4cnc([C@H]5[C@H]6CCCC[C@H]6CN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)ccc2-3)[nH]1)c1ccccc1.

Question 3

What is the InChIKey of methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate?

Accepted Answer

The InChIKey is DGQULIKAFLSIBY-COKMTENJSA-N. The full InChI is InChI=1S/C55H58N8O6/c1-68-54(66)60-46(32-13-5-3-6-14-32)52(64)62-30-36-17-9-11-19-42(36)48(62)50-56-28-44(58-50)34-21-23-40-38(25-34)27-39-26-35(22-24-41(39)40)45-29-57-51(59-45)49-43-20-12-10-18-37(43)31-63(49)53(65)47(61-55(67)69-2)33-15-7-4-8-16-33/h3-8,13-16,21-26,28-29,36-37,42-43,46-49H,9-12,17-20,27,30-31H2,1-2H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t36-,37+,42-,43+,46-,47-,48+,49-/m1/s1.

Question 4

What are the key properties of methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate?

Accepted Answer

methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 927.12 g/mol, XLogP of 9.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 46908658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	927.12
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate

About methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate

Molecular Properties

Lipinski Rule of Five

Analyze methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

Related Compounds

Frequently Asked Questions

Compound Name	methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID	46908658
Molecular Formula	C55H58N8O6
Molecular Weight	927.12 g/mol
Exact Mass	926.45
IUPAC Name	methyl N-[(1R)-2-[(1S,3aS,7aR)-1-[5-[7-[2-[(1R,3aR,7aS)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxo-1-phenylethyl]carbamate
SMILES	COC(=O)N[C@@H](C(=O)N1C[C@H]2CCCC[C@H]2[C@H]1c1ncc(-c2ccc3c(c2)Cc2cc(-c4cnc([C@H]5[C@H]6CCCC[C@H]6CN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)ccc2-3)[nH]1)c1ccccc1
InChI	InChI=1S/C55H58N8O6/c1-68-54(66)60-46(32-13-5-3-6-14-32)52(64)62-30-36-17-9-11-19-42(36)48(62)50-56-28-44(58-50)34-21-23-40-38(25-34)27-39-26-35(22-24-41(39)40)45-29-57-51(59-45)49-43-20-12-10-18-37(43)31-63(49)53(65)47(61-55(67)69-2)33-15-7-4-8-16-33/h3-8,13-16,21-26,28-29,36-37,42-43,46-49H,9-12,17-20,27,30-31H2,1-2H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t36-,37+,42-,43+,46-,47-,48+,49-/m1/s1
InChIKey	DGQULIKAFLSIBY-COKMTENJSA-N
XLogP	9.61
TPSA	174.64 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	69
Complexity	—