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

C48H39Cl2N3O7 — CID 67249904

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 67249904) has the molecular formula C48H39Cl2N3O7 and a molecular weight of 840.76 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• PubChem CID: 67249904
• Molecular Formula: C48H39Cl2N3O7
• Molecular Weight: 840.76 g/mol
• Exact Mass: 839.22
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-hydroxyphenyl)methyl]-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)C3Cc4cc5c(cc4CN3Cc3ccccc3O)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1
• InChI: InChI=1S/C48H39Cl2N3O7/c49-39-18-9-31(19-40(39)50)27-58-38-16-14-34(15-17-38)46-28-59-44-22-36-21-42(53(26-37(36)23-45(44)60-46)25-35-3-1-2-4-43(35)54)47(55)52-41(48(56)57)20-29-5-10-32(11-6-29)33-12-7-30(24-51)8-13-33/h1-19,22-23,41-42,46,54H,20-21,25-28H2,(H,52,55)(H,56,57)/t41-,42?,46+/m0/s1
• InChIKey: ZBMXKWNVCDNIAL-DRRPVKPSSA-N
• XLogP: 9.07
• TPSA: 141.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.76
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 67249904) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-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)C3Cc4cc5c(cc4CN3Cc3ccccc3O)O[C@@H](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-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-hydroxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

The InChIKey is ZBMXKWNVCDNIAL-DRRPVKPSSA-N. The full InChI is InChI=1S/C48H39Cl2N3O7/c49-39-18-9-31(19-40(39)50)27-58-38-16-14-34(15-17-38)46-28-59-44-22-36-21-42(53(26-37(36)23-45(44)60-46)25-35-3-1-2-4-43(35)54)47(55)52-41(48(56)57)20-29-5-10-32(11-6-29)33-12-7-30(24-51)8-13-33/h1-19,22-23,41-42,46,54H,20-21,25-28H2,(H,52,55)(H,56,57)/t41-,42?,46+/m0/s1.

What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 840.76 g/mol, XLogP of 9.07, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(2-hydroxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67249904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).