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

C48H41Cl2N5O9S2 — CID 87122973

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

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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 87122973) has the molecular formula C48H41Cl2N5O9S2 and a molecular weight of 966.92 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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: 87122973
• Molecular Formula: C48H41Cl2N5O9S2
• Molecular Weight: 966.92 g/mol
• Exact Mass: 965.17
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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: CCC(=O)Nc1nc(C)c(S(=O)(=O)N2Cc3cc4c(cc3CC2C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OC[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)s1
• InChI: InChI=1S/C48H41Cl2N5O9S2/c1-3-44(56)54-48-52-27(2)47(65-48)66(60,61)55-24-35-22-42-41(63-26-43(64-42)33-13-15-36(16-14-33)62-25-30-8-17-37(49)38(50)18-30)21-34(35)20-40(55)45(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)(H,52,54,56)/t39-,40?,43+/m0/s1
• InChIKey: OAOBUSGYLVYONB-XSBWBPONSA-N
• XLogP: 8.66
• TPSA: 197.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.92
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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 (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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 87122973) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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 (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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 (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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 CCC(=O)Nc1nc(C)c(S(=O)(=O)N2Cc3cc4c(cc3CC2C(=O)N[C@@H](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 (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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 OAOBUSGYLVYONB-XSBWBPONSA-N. The full InChI is InChI=1S/C48H41Cl2N5O9S2/c1-3-44(56)54-48-52-27(2)47(65-48)66(60,61)55-24-35-22-42-41(63-26-43(64-42)33-13-15-36(16-14-33)62-25-30-8-17-37(49)38(50)18-30)21-34(35)20-40(55)45(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)(H,52,54,56)/t39-,40?,43+/m0/s1.

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

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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 966.92 g/mol, XLogP of 8.66, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-(propanoylamino)-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 87122973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).