2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid

C39H53N3O5 — CID 98045577

About 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid

2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid (PubChem CID 98045577) has the molecular formula C39H53N3O5 and a molecular weight of 643.87 g/mol. Its IUPAC name is 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid
• PubChem CID: 98045577
• Molecular Formula: C39H53N3O5
• Molecular Weight: 643.87 g/mol
• Exact Mass: 643.40
• IUPAC Name: 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid
• SMILES: CC(C)C/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/[C@@H]3C4=C(CC[C@H](OC(C)(C)C(=O)O)C4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C
• InChI: InChI=1S/C39H53N3O5/c1-25(2)12-10-13-26(3)32-19-20-33-27(14-11-21-39(32,33)6)22-34-31-23-30(47-38(4,5)35(43)44)18-17-28(31)24-40-36(45)41(37(46)42(34)40)29-15-8-7-9-16-29/h7-10,13,15-16,22,25-26,30,32-34H,11-12,14,17-21,23-24H2,1-6H3,(H,43,44)/b13-10+,27-22+/t26-,30+,32+,33-,34-,39-/m1/s1
• InChIKey: PZKGLTOUKKCZGJ-MQJHKQICSA-N
• XLogP: 7.47
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.87
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid?

The IUPAC name of 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid (CID 98045577) is 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid is CC(C)C/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/[C@@H]3C4=C(CC[C@H](OC(C)(C)C(=O)O)C4)Cn4c(=O)n(-c5ccccc5)c(=O)n43)CCC[C@@]21C.

What is the InChIKey of 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid?

The InChIKey is PZKGLTOUKKCZGJ-MQJHKQICSA-N. The full InChI is InChI=1S/C39H53N3O5/c1-25(2)12-10-13-26(3)32-19-20-33-27(14-11-21-39(32,33)6)22-34-31-23-30(47-38(4,5)35(43)44)18-17-28(31)24-40-36(45)41(37(46)42(34)40)29-15-8-7-9-16-29/h7-10,13,15-16,22,25-26,30,32-34H,11-12,14,17-21,23-24H2,1-6H3,(H,43,44)/b13-10+,27-22+/t26-,30+,32+,33-,34-,39-/m1/s1.

What are the key properties of 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid?

2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid has a molecular weight of 643.87 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5R,7S)-5-[(E)-[(1S,3aR,7aR)-7a-methyl-1-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-1,3-dioxo-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazin-7-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 98045577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).