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

C47H39Cl2N5O9S2 — CID 76761666

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

2-[[7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 76761666) has the molecular formula C47H39Cl2N5O9S2 and a molecular weight of 952.89 g/mol. Its IUPAC name is 2-[[7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
• PubChem CID: 76761666
• Molecular Formula: C47H39Cl2N5O9S2
• Molecular Weight: 952.89 g/mol
• Exact Mass: 951.16
• IUPAC Name: 2-[[7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
• SMILES: CC(=O)Nc1nc(C)c(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)s1
• InChI: InChI=1S/C47H39Cl2N5O9S2/c1-26-46(64-47(51-26)52-27(2)55)65(59,60)54-23-35-21-42-41(62-25-43(63-42)33-12-14-36(15-13-33)61-24-30-7-16-37(48)38(49)17-30)20-34(35)19-40(54)44(56)53-39(45(57)58)18-28-3-8-31(9-4-28)32-10-5-29(22-50)6-11-32/h3-17,20-21,39-40,43H,18-19,23-25H2,1-2H3,(H,53,56)(H,57,58)(H,51,52,55)
• InChIKey: BRTBTPNCYLLCRW-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 197.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.89
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 76761666) is 2-[[7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

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

The canonical SMILES for 2-[[7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is CC(=O)Nc1nc(C)c(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)s1.

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

The InChIKey is BRTBTPNCYLLCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39Cl2N5O9S2/c1-26-46(64-47(51-26)52-27(2)55)65(59,60)54-23-35-21-42-41(62-25-43(63-42)33-12-14-36(15-13-33)61-24-30-7-16-37(48)38(49)17-30)20-34(35)19-40(54)44(56)53-39(45(57)58)18-28-3-8-31(9-4-28)32-10-5-29(22-50)6-11-32/h3-17,20-21,39-40,43H,18-19,23-25H2,1-2H3,(H,53,56)(H,57,58)(H,51,52,55).

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

2-[[7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 952.89 g/mol, XLogP of 8.27, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 76761666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).