2-[[(3S,8S)-7-(4-acetamidophenyl)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

C49H40Cl2N4O9S — CID 87122725

About 2-[[(3S,8S)-7-(4-acetamidophenyl)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-[[(3S,8S)-7-(4-acetamidophenyl)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 87122725) has the molecular formula C49H40Cl2N4O9S and a molecular weight of 931.85 g/mol. Its IUPAC name is 2-[[(3S,8S)-7-(4-acetamidophenyl)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-[[(3S,8S)-7-(4-acetamidophenyl)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: 87122725
• Molecular Formula: C49H40Cl2N4O9S
• Molecular Weight: 931.85 g/mol
• Exact Mass: 930.19
• IUPAC Name: 2-[[(3S,8S)-7-(4-acetamidophenyl)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)Nc1ccc(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)NC(Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OC[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)cc1
• InChI: InChI=1S/C49H40Cl2N4O9S/c1-29(56)53-38-13-17-40(18-14-38)65(60,61)55-26-37-24-46-45(63-28-47(64-46)35-11-15-39(16-12-35)62-27-32-6-19-41(50)42(51)20-32)23-36(37)22-44(55)48(57)54-43(49(58)59)21-30-2-7-33(8-3-30)34-9-4-31(25-52)5-10-34/h2-20,23-24,43-44,47H,21-22,26-28H2,1H3,(H,53,56)(H,54,57)(H,58,59)/t43?,44-,47+/m0/s1
• InChIKey: UMWOCGDGIRGQRL-MVXUEPLZSA-N
• XLogP: 8.51
• TPSA: 184.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.85
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-7-(4-acetamidophenyl)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-[[(3S,8S)-7-(4-acetamidophenyl)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 87122725) is 2-[[(3S,8S)-7-(4-acetamidophenyl)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-[[(3S,8S)-7-(4-acetamidophenyl)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-[[(3S,8S)-7-(4-acetamidophenyl)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)Nc1ccc(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)NC(Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OC[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)cc1.

What is the InChIKey of 2-[[(3S,8S)-7-(4-acetamidophenyl)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 UMWOCGDGIRGQRL-MVXUEPLZSA-N. The full InChI is InChI=1S/C49H40Cl2N4O9S/c1-29(56)53-38-13-17-40(18-14-38)65(60,61)55-26-37-24-46-45(63-28-47(64-46)35-11-15-39(16-12-35)62-27-32-6-19-41(50)42(51)20-32)23-36(37)22-44(55)48(57)54-43(49(58)59)21-30-2-7-33(8-3-30)34-9-4-31(25-52)5-10-34/h2-20,23-24,43-44,47H,21-22,26-28H2,1H3,(H,53,56)(H,54,57)(H,58,59)/t43?,44-,47+/m0/s1.

What are the key properties of 2-[[(3S,8S)-7-(4-acetamidophenyl)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-[[(3S,8S)-7-(4-acetamidophenyl)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 931.85 g/mol, XLogP of 8.51, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,8S)-7-(4-acetamidophenyl)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 87122725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).