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

C48H43Cl2N5O9S2 — CID 87324821

About 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-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-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 87324821) has the molecular formula C48H43Cl2N5O9S2 and a molecular weight of 968.94 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-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-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• PubChem CID: 87324821
• Molecular Formula: C48H43Cl2N5O9S2
• Molecular Weight: 968.94 g/mol
• Exact Mass: 967.19
• IUPAC Name: 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• SMILES: COCCNc1nc(C)c(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)s1
• InChI: InChI=1S/C48H43Cl2N5O9S2/c1-28-47(65-48(53-28)52-17-18-61-2)66(59,60)55-25-36-23-43-42(63-27-44(64-43)34-12-14-37(15-13-34)62-26-31-7-16-38(49)39(50)19-31)22-35(36)21-41(55)45(56)54-40(46(57)58)20-29-3-8-32(9-4-29)33-10-5-30(24-51)6-11-33/h3-16,19,22-23,40-41,44H,17-18,20-21,25-27H2,1-2H3,(H,52,53)(H,54,56)(H,57,58)/t40?,41-,44+/m0/s1
• InChIKey: ZBRFJVCSJPDBGM-XSTHAYRHSA-N
• XLogP: 8.37
• TPSA: 189.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.94
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-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-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 87324821) is 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-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-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-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-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is COCCNc1nc(C)c(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)s1.

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

The InChIKey is ZBRFJVCSJPDBGM-XSTHAYRHSA-N. The full InChI is InChI=1S/C48H43Cl2N5O9S2/c1-28-47(65-48(53-28)52-17-18-61-2)66(59,60)55-25-36-23-43-42(63-27-44(64-43)34-12-14-37(15-13-34)62-26-31-7-16-38(49)39(50)19-31)22-35(36)21-41(55)45(56)54-40(46(57)58)20-29-3-8-32(9-4-29)33-10-5-30(24-51)6-11-33/h3-16,19,22-23,40-41,44H,17-18,20-21,25-27H2,1-2H3,(H,52,53)(H,54,56)(H,57,58)/t40?,41-,44+/m0/s1.

What are the key properties of 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-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-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-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 968.94 g/mol, XLogP of 8.37, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyanophenyl)phenyl]-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[2-(2-methoxyethylamino)-4-methyl-1,3-thiazol-5-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 87324821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).