[(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid

C54H70N8O8 — CID 129158529

About [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid

[(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 129158529) has the molecular formula C54H70N8O8 and a molecular weight of 959.20 g/mol. Its IUPAC name is [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 129158529
• Molecular Formula: C54H70N8O8
• Molecular Weight: 959.20 g/mol
• Exact Mass: 958.53
• IUPAC Name: [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: Cc1c(-c2ccc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)O)[C@@H]4C[C@@H](C)O[C@H]5CCC[C@@H]45)[nH]3)cc2)ccc(-c2cnc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)O)[C@@H]3C[C@@H](C)O[C@H]4CCC[C@@H]34)[nH]2)c1C
• InChI: InChI=1S/C54H70N8O8/c1-27-13-21-43(61(27)51(63)47(59-53(65)66)39-23-29(3)69-45-11-7-9-37(39)45)49-55-25-41(57-49)34-17-15-33(16-18-34)35-19-20-36(32(6)31(35)5)42-26-56-50(58-42)44-22-14-28(2)62(44)52(64)48(60-54(67)68)40-24-30(4)70-46-12-8-10-38(40)46/h15-20,25-30,37-40,43-48,59-60H,7-14,21-24H2,1-6H3,(H,55,57)(H,56,58)(H,65,66)(H,67,68)/t27-,28-,29+,30+,37-,38-,39+,40+,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: DLCJSKZSEDHIOD-IYKVBVLHSA-N
• XLogP: 9.31
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.20
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid (CID 129158529) is [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid is Cc1c(-c2ccc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)O)[C@@H]4C[C@@H](C)O[C@H]5CCC[C@@H]45)[nH]3)cc2)ccc(-c2cnc([C@@H]3CC[C@H](C)N3C(=O)[C@@H](NC(=O)O)[C@@H]3C[C@@H](C)O[C@H]4CCC[C@@H]34)[nH]2)c1C.

What is the InChIKey of [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The InChIKey is DLCJSKZSEDHIOD-IYKVBVLHSA-N. The full InChI is InChI=1S/C54H70N8O8/c1-27-13-21-43(61(27)51(63)47(59-53(65)66)39-23-29(3)69-45-11-7-9-37(39)45)49-55-25-41(57-49)34-17-15-33(16-18-34)35-19-20-36(32(6)31(35)5)42-26-56-50(58-42)44-22-14-28(2)62(44)52(64)48(60-54(67)68)40-24-30(4)70-46-12-8-10-38(40)46/h15-20,25-30,37-40,43-48,59-60H,7-14,21-24H2,1-6H3,(H,55,57)(H,56,58)(H,65,66)(H,67,68)/t27-,28-,29+,30+,37-,38-,39+,40+,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

[(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 959.20 g/mol, XLogP of 9.31, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S)-2-[(2R,4R,4aS,7aS)-2-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-(carboxyamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dimethylphenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 129158529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).