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

C45H56ClN3O8 — CID 173203423

IUPAC[(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(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[C@H]3OC(=O)C(C)(C)C)c(-c3ccccc3)nn12
InChIInChI=1S/C45H56ClN3O8/c1-11-30-20-22-32-37(28-18-15-19-29(46)24-28)31(38(48-49(30)32)27-16-13-12-14-17-27)21-23-36(50)47-39-34(57-42(53)45(8,9)10)25-33(56-41(52)44(5,6)7)35(55-39)26-54-40(51)43(2,3)4/h12-20,22,24,33-35,39H,11,21,23,25-26H2,1-10H3,(H,47,50)/t33-,34+,35+,39+/m0/s1
InChIKeyOLUBYFOGDJRVBL-AEKGVIMASA-N
MW802.41 g/mol
LogP8.55
Rot. Bonds11

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

[(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 173203423) has the molecular formula C45H56ClN3O8 and a molecular weight of 802.41 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID173203423
Molecular FormulaC45H56ClN3O8
Molecular Weight802.41 g/mol
Exact Mass801.38
IUPAC Name[(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(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[C@H]3OC(=O)C(C)(C)C)c(-c3ccccc3)nn12
InChIInChI=1S/C45H56ClN3O8/c1-11-30-20-22-32-37(28-18-15-19-29(46)24-28)31(38(48-49(30)32)27-16-13-12-14-17-27)21-23-36(50)47-39-34(57-42(53)45(8,9)10)25-33(56-41(52)44(5,6)7)35(55-39)26-54-40(51)43(2,3)4/h12-20,22,24,33-35,39H,11,21,23,25-26H2,1-10H3,(H,47,50)/t33-,34+,35+,39+/m0/s1
InChIKeyOLUBYFOGDJRVBL-AEKGVIMASA-N
XLogP8.55
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.41
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(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,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 173203423) is [(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(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[C@H]3OC(=O)C(C)(C)C)c(-c3ccccc3)nn12.
What is the InChIKey of [(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is OLUBYFOGDJRVBL-AEKGVIMASA-N. The full InChI is InChI=1S/C45H56ClN3O8/c1-11-30-20-22-32-37(28-18-15-19-29(46)24-28)31(38(48-49(30)32)27-16-13-12-14-17-27)21-23-36(50)47-39-34(57-42(53)45(8,9)10)25-33(56-41(52)44(5,6)7)35(55-39)26-54-40(51)43(2,3)4/h12-20,22,24,33-35,39H,11,21,23,25-26H2,1-10H3,(H,47,50)/t33-,34+,35+,39+/m0/s1.
What are the key properties of [(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 802.41 g/mol, XLogP of 8.55, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6R)-6-[3-[4-(3-chlorophenyl)-7-ethyl-2-phenylpyrrolo[1,2-b]pyridazin-3-yl]propanoylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173203423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).