3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

C48H42Cl2N6O9S2 — CID 76761890

About 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 76761890) has the molecular formula C48H42Cl2N6O9S2 and a molecular weight of 981.94 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• PubChem CID: 76761890
• Molecular Formula: C48H42Cl2N6O9S2
• Molecular Weight: 981.94 g/mol
• Exact Mass: 980.18
• IUPAC Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• SMILES: CCNC(=O)Nc1nc(S(=O)(=O)N2Cc3cc4c(cc3CC2C(=O)NC(Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C)s1
• InChI: InChI=1S/C48H42Cl2N6O9S2/c1-3-52-47(60)55-48-54-45(27(2)66-48)67(61,62)56-24-35-22-42-41(64-26-43(65-42)33-13-15-36(16-14-33)63-25-30-8-17-37(49)38(50)18-30)21-34(35)20-40(56)44(57)53-39(46(58)59)19-28-4-9-31(10-5-28)32-11-6-29(23-51)7-12-32/h4-18,21-22,39-40,43H,3,19-20,24-26H2,1-2H3,(H,53,57)(H,58,59)(H2,52,54,55,60)
• InChIKey: FTJAKMFOBLNMIJ-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 209.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.94
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 76761890) is 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is CCNC(=O)Nc1nc(S(=O)(=O)N2Cc3cc4c(cc3CC2C(=O)NC(Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C)s1.

What is the InChIKey of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

The InChIKey is FTJAKMFOBLNMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42Cl2N6O9S2/c1-3-52-47(60)55-48-54-45(27(2)66-48)67(61,62)56-24-35-22-42-41(64-26-43(65-42)33-13-15-36(16-14-33)63-25-30-8-17-37(49)38(50)18-30)21-34(35)20-40(56)44(57)53-39(46(58)59)19-28-4-9-31(10-5-28)32-11-6-29(23-51)7-12-32/h4-18,21-22,39-40,43H,3,19-20,24-26H2,1-2H3,(H,53,57)(H,58,59)(H2,52,54,55,60).

What are the key properties of 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 981.94 g/mol, XLogP of 8.46, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(ethylcarbamoylamino)-5-methyl-1,3-thiazol-4-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 76761890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).