[(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C50H64ClN3O10 — CID 87779219

IUPAC[(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCc1ccc2c(-c3cccc(Cl)c3)c(CCC(=O)N[C@@H]3O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)c(-c3ccccc3)nn12
InChIInChI=1S/C50H64ClN3O10/c1-14-32-23-25-34-37(30-21-18-22-31(51)27-30)33(38(53-54(32)34)29-19-16-15-17-20-29)24-26-36(55)52-42-41(64-46(59)50(11,12)13)40(63-45(58)49(8,9)10)39(62-44(57)48(5,6)7)35(61-42)28-60-43(56)47(2,3)4/h15-23,25,27,35,39-42H,14,24,26,28H2,1-13H3,(H,52,55)/t35-,39+,40+,41-,42-/m1/s1
InChIKeyRPYMTZOIOARGIY-BXPYXZSFSA-N
MW902.53 g/mol
LogP9.12
Rot. Bonds12

About [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 87779219) has the molecular formula C50H64ClN3O10 and a molecular weight of 902.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID87779219
Molecular FormulaC50H64ClN3O10
Molecular Weight902.53 g/mol
Exact Mass901.43
IUPAC Name[(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCc1ccc2c(-c3cccc(Cl)c3)c(CCC(=O)N[C@@H]3O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)c(-c3ccccc3)nn12
InChIInChI=1S/C50H64ClN3O10/c1-14-32-23-25-34-37(30-21-18-22-31(51)27-30)33(38(53-54(32)34)29-19-16-15-17-20-29)24-26-36(55)52-42-41(64-46(59)50(11,12)13)40(63-45(58)49(8,9)10)39(62-44(57)48(5,6)7)35(61-42)28-60-43(56)47(2,3)4/h15-23,25,27,35,39-42H,14,24,26,28H2,1-13H3,(H,52,55)/t35-,39+,40+,41-,42-/m1/s1
InChIKeyRPYMTZOIOARGIY-BXPYXZSFSA-N
XLogP9.12
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.53
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 87779219) is [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CCc1ccc2c(-c3cccc(Cl)c3)c(CCC(=O)N[C@@H]3O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]3OC(=O)C(C)(C)C)c(-c3ccccc3)nn12.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RPYMTZOIOARGIY-BXPYXZSFSA-N. The full InChI is InChI=1S/C50H64ClN3O10/c1-14-32-23-25-34-37(30-21-18-22-31(51)27-30)33(38(53-54(32)34)29-19-16-15-17-20-29)24-26-36(55)52-42-41(64-46(59)50(11,12)13)40(63-45(58)49(8,9)10)39(62-44(57)48(5,6)7)35(61-42)28-60-43(56)47(2,3)4/h15-23,25,27,35,39-42H,14,24,26,28H2,1-13H3,(H,52,55)/t35-,39+,40+,41-,42-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 902.53 g/mol, XLogP of 9.12, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 87779219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).