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

C46H35Cl2N3O7S — CID 58327543

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-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-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 58327543) has the molecular formula C46H35Cl2N3O7S and a molecular weight of 844.77 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-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-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• PubChem CID: 58327543
• Molecular Formula: C46H35Cl2N3O7S
• Molecular Weight: 844.77 g/mol
• Exact Mass: 843.16
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3cccs3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1
• InChI: InChI=1S/C46H35Cl2N3O7S/c47-36-16-7-29(18-37(36)48)25-56-35-14-12-32(13-15-35)42-26-57-40-21-33-20-39(51(24-34(33)22-41(40)58-42)45(53)43-2-1-17-59-43)44(52)50-38(46(54)55)19-27-3-8-30(9-4-27)31-10-5-28(23-49)6-11-31/h1-18,21-22,38-39,42H,19-20,24-26H2,(H,50,52)(H,54,55)/t38-,39-,42?/m0/s1
• InChIKey: YMLGANKWCDSYDT-JRWPSCSFSA-N
• XLogP: 9.06
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.77
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-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-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 58327543) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-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-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-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-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3cccs3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1.

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

The InChIKey is YMLGANKWCDSYDT-JRWPSCSFSA-N. The full InChI is InChI=1S/C46H35Cl2N3O7S/c47-36-16-7-29(18-37(36)48)25-56-35-14-12-32(13-15-35)42-26-57-40-21-33-20-39(51(24-34(33)22-41(40)58-42)45(53)43-2-1-17-59-43)44(52)50-38(46(54)55)19-27-3-8-30(9-4-27)31-10-5-28(23-49)6-11-31/h1-18,21-22,38-39,42H,19-20,24-26H2,(H,50,52)(H,54,55)/t38-,39-,42?/m0/s1.

What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-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-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 844.77 g/mol, XLogP of 9.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-(thiophene-2-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58327543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).