(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid

C49H36Cl2FN3O7 — CID 58147838

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccc(F)cc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)C5)C(=O)O)cc2)cc1
InChIInChI=1S/C49H36Cl2FN3O7/c50-40-18-5-30(19-41(40)51)27-61-39-16-12-33(13-17-39)46-44(56)23-36-21-35-22-43(55(26-37(35)24-45(36)62-46)48(58)34-10-14-38(52)15-11-34)47(57)54-42(49(59)60)20-28-1-6-31(7-2-28)32-8-3-29(25-53)4-9-32/h1-19,21,24,42-43,46H,20,22-23,26-27H2,(H,54,57)(H,59,60)/t42-,43-,46?/m0/s1
InChIKeyBEBOYKDXFUEWRT-JLROGJAWSA-N
MW868.75 g/mol
LogP8.87
Rot. Bonds11

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (PubChem CID 58147838) has the molecular formula C49H36Cl2FN3O7 and a molecular weight of 868.75 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
PubChem CID58147838
Molecular FormulaC49H36Cl2FN3O7
Molecular Weight868.75 g/mol
Exact Mass867.19
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccc(F)cc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)C5)C(=O)O)cc2)cc1
InChIInChI=1S/C49H36Cl2FN3O7/c50-40-18-5-30(19-41(40)51)27-61-39-16-12-33(13-17-39)46-44(56)23-36-21-35-22-43(55(26-37(35)24-45(36)62-46)48(58)34-10-14-38(52)15-11-34)47(57)54-42(49(59)60)20-28-1-6-31(7-2-28)32-8-3-29(25-53)4-9-32/h1-19,21,24,42-43,46H,20,22-23,26-27H2,(H,54,57)(H,59,60)/t42-,43-,46?/m0/s1
InChIKeyBEBOYKDXFUEWRT-JLROGJAWSA-N
XLogP8.87
TPSA146.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.75
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (CID 58147838) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3ccc(F)cc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)C5)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?
The InChIKey is BEBOYKDXFUEWRT-JLROGJAWSA-N. The full InChI is InChI=1S/C49H36Cl2FN3O7/c50-40-18-5-30(19-41(40)51)27-61-39-16-12-33(13-17-39)46-44(56)23-36-21-35-22-43(55(26-37(35)24-45(36)62-46)48(58)34-10-14-38(52)15-11-34)47(57)54-42(49(59)60)20-28-1-6-31(7-2-28)32-8-3-29(25-53)4-9-32/h1-19,21,24,42-43,46H,20,22-23,26-27H2,(H,54,57)(H,59,60)/t42-,43-,46?/m0/s1.
What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid has a molecular weight of 868.75 g/mol, XLogP of 8.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(4-fluorobenzoyl)-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58147838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).