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

C36H44Cl2N6O6S — CID 68587011

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(CCN1CCCCC1)c1ccc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C36H44Cl2N6O6S/c1-35(2,3)32(33(45)46)44(51(48,49)28-22-25(37)21-26(38)23-28)27-10-11-29-24(20-27)14-17-42(29)30-12-13-31(40-39-30)43(34(47)50-36(4,5)6)19-18-41-15-8-7-9-16-41/h10-14,17,20-23,32H,7-9,15-16,18-19H2,1-6H3,(H,45,46)
InChIKeyAAXODGFJQOPRBP-UHFFFAOYSA-N
MW759.76 g/mol
LogP7.65
Rot. Bonds10

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)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-piperidin-1-ylethyl)amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (PubChem CID 68587011) has the molecular formula C36H44Cl2N6O6S and a molecular weight of 759.76 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)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-piperidin-1-ylethyl)amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
PubChem CID68587011
Molecular FormulaC36H44Cl2N6O6S
Molecular Weight759.76 g/mol
Exact Mass758.24
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)OC(=O)N(CCN1CCCCC1)c1ccc(-n2ccc3cc(N(C(C(=O)O)C(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)nn1
InChIInChI=1S/C36H44Cl2N6O6S/c1-35(2,3)32(33(45)46)44(51(48,49)28-22-25(37)21-26(38)23-28)27-10-11-29-24(20-27)14-17-42(29)30-12-13-31(40-39-30)43(34(47)50-36(4,5)6)19-18-41-15-8-7-9-16-41/h10-14,17,20-23,32H,7-9,15-16,18-19H2,1-6H3,(H,45,46)
InChIKeyAAXODGFJQOPRBP-UHFFFAOYSA-N
XLogP7.65
TPSA138.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.76
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)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-piperidin-1-ylethyl)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-piperidin-1-ylethyl)amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid (CID 68587011) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)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-piperidin-1-ylethyl)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-piperidin-1-ylethyl)amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(CCN1CCCCC1)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-piperidin-1-ylethyl)amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is AAXODGFJQOPRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Cl2N6O6S/c1-35(2,3)32(33(45)46)44(51(48,49)28-22-25(37)21-26(38)23-28)27-10-11-29-24(20-27)14-17-42(29)30-12-13-31(40-39-30)43(34(47)50-36(4,5)6)19-18-41-15-8-7-9-16-41/h10-14,17,20-23,32H,7-9,15-16,18-19H2,1-6H3,(H,45,46).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)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-piperidin-1-ylethyl)amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 759.76 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-piperidin-1-ylethyl)amino]pyridazin-3-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68587011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).