2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

C37H46Cl2N6O8S — CID 68589255

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)CNCCN(C(=O)OC(C)(C)C)c1ccc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C37H46Cl2N6O8S/c1-35(2,3)32(33(47)48)45(54(50,51)27-20-24(38)19-25(39)21-27)26-10-11-28-23(18-26)14-16-43(28)29-12-13-30(42-41-29)44(34(49)53-37(7,8)9)17-15-40-22-31(46)52-36(4,5)6/h10-14,16,18-21,32,40H,15,17,22H2,1-9H3,(H,47,48)
InChIKeyQANQFNQQUFQRGC-UHFFFAOYSA-N
MW805.78 g/mol
LogP7.09
Rot. Bonds12

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68589255) has the molecular formula C37H46Cl2N6O8S and a molecular weight of 805.78 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68589255
Molecular FormulaC37H46Cl2N6O8S
Molecular Weight805.78 g/mol
Exact Mass804.25
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)CNCCN(C(=O)OC(C)(C)C)c1ccc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C37H46Cl2N6O8S/c1-35(2,3)32(33(47)48)45(54(50,51)27-20-24(38)19-25(39)21-27)26-10-11-28-23(18-26)14-16-43(28)29-12-13-30(42-41-29)44(34(49)53-37(7,8)9)17-15-40-22-31(46)52-36(4,5)6/h10-14,16,18-21,32,40H,15,17,22H2,1-9H3,(H,47,48)
InChIKeyQANQFNQQUFQRGC-UHFFFAOYSA-N
XLogP7.09
TPSA173.26 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.78
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68589255) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)CNCCN(C(=O)OC(C)(C)C)c1ccc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is QANQFNQQUFQRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2N6O8S/c1-35(2,3)32(33(47)48)45(54(50,51)27-20-24(38)19-25(39)21-27)26-10-11-28-23(18-26)14-16-43(28)29-12-13-30(42-41-29)44(34(49)53-37(7,8)9)17-15-40-22-31(46)52-36(4,5)6/h10-14,16,18-21,32,40H,15,17,22H2,1-9H3,(H,47,48).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 805.78 g/mol, XLogP of 7.09, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68589255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).