[(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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate

C42H54BrN7O13 — CID 153298381

IUPAC[(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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
SMILESCC(=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)COCCOCCNC(=O)COCCOCCN)cc12
InChIInChI=1S/C42H54BrN7O13/c1-24-4-7-33(43)46-40(24)47-41(55)29-17-42(3)18-32(42)50(29)35(53)19-49-28-6-5-26(16-27(28)37(48-49)25(2)51)62-30-20-60-39-31(21-61-38(30)39)63-36(54)23-59-15-13-57-11-9-45-34(52)22-58-14-12-56-10-8-44/h4-7,16,29-32,38-39H,8-15,17-23,44H2,1-3H3,(H,45,52)(H,46,47,55)/t29-,30+,31+,32+,38+,39+,42-/m0/s1
InChIKeyAFHOOZKWAKHFKN-PJDFDKOJSA-N
MW944.83 g/mol
LogP1.32
Rot. Bonds23

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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate

[(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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate (PubChem CID 153298381) has the molecular formula C42H54BrN7O13 and a molecular weight of 944.83 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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate.

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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
PubChem CID153298381
Molecular FormulaC42H54BrN7O13
Molecular Weight944.83 g/mol
Exact Mass943.30
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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
SMILESCC(=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)COCCOCCNC(=O)COCCOCCN)cc12
InChIInChI=1S/C42H54BrN7O13/c1-24-4-7-33(43)46-40(24)47-41(55)29-17-42(3)18-32(42)50(29)35(53)19-49-28-6-5-26(16-27(28)37(48-49)25(2)51)62-30-20-60-39-31(21-61-38(30)39)63-36(54)23-59-15-13-57-11-9-45-34(52)22-58-14-12-56-10-8-44/h4-7,16,29-32,38-39H,8-15,17-23,44H2,1-3H3,(H,45,52)(H,46,47,55)/t29-,30+,31+,32+,38+,39+,42-/m0/s1
InChIKeyAFHOOZKWAKHFKN-PJDFDKOJSA-N
XLogP1.32
TPSA243.22 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.83
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate with MolForge

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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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate?
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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate (CID 153298381) 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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate.
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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate?
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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate 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)COCCOCCNC(=O)COCCOCCN)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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate?
The InChIKey is AFHOOZKWAKHFKN-PJDFDKOJSA-N. The full InChI is InChI=1S/C42H54BrN7O13/c1-24-4-7-33(43)46-40(24)47-41(55)29-17-42(3)18-32(42)50(29)35(53)19-49-28-6-5-26(16-27(28)37(48-49)25(2)51)62-30-20-60-39-31(21-61-38(30)39)63-36(54)23-59-15-13-57-11-9-45-34(52)22-58-14-12-56-10-8-44/h4-7,16,29-32,38-39H,8-15,17-23,44H2,1-3H3,(H,45,52)(H,46,47,55)/t29-,30+,31+,32+,38+,39+,42-/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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate?
[(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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate has a molecular weight of 944.83 g/mol, XLogP of 1.32, 23 rotatable bonds, 3 hydrogen bond donors, and 17 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] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate is sourced from PubChem (CID 153298381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).