[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate

C35H41BrN6O8 — CID 153298710

About [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate

[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 153298710) has the molecular formula C35H41BrN6O8 and a molecular weight of 753.65 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 153298710
• Molecular Formula: C35H41BrN6O8
• Molecular Weight: 753.65 g/mol
• Exact Mass: 752.22
• IUPAC Name: [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)[C@@H](N)C(C)C)cc12
• InChI: InChI=1S/C35H41BrN6O8/c1-16(2)28(37)34(46)50-24-15-48-30-23(14-47-31(24)30)49-19-7-8-21-20(10-19)29(18(4)43)40-41(21)13-27(44)42-22(11-35(5)12-25(35)42)33(45)39-32-17(3)6-9-26(36)38-32/h6-10,16,22-25,28,30-31H,11-15,37H2,1-5H3,(H,38,39,45)/t22-,23+,24+,25+,28-,30+,31+,35-/m0/s1
• InChIKey: REFGGJWSTFUKQG-DMZVDOEWSA-N
• XLogP: 3.16
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate (CID 153298710) is [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)[C@@H](N)C(C)C)cc12.

What is the InChIKey of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate?

The InChIKey is REFGGJWSTFUKQG-DMZVDOEWSA-N. The full InChI is InChI=1S/C35H41BrN6O8/c1-16(2)28(37)34(46)50-24-15-48-30-23(14-47-31(24)30)49-19-7-8-21-20(10-19)29(18(4)43)40-41(21)13-27(44)42-22(11-35(5)12-25(35)42)33(45)39-32-17(3)6-9-26(36)38-32/h6-10,16,22-25,28,30-31H,11-15,37H2,1-5H3,(H,38,39,45)/t22-,23+,24+,25+,28-,30+,31+,35-/m0/s1.

What are the key properties of [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate?

[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 753.65 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 153298710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).