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

C49H38Cl2FN3O6 — CID 58147777

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-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(cc4CN3Cc3ccccc3F)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)C5)C(=O)O)cc2)cc1
InChIInChI=1S/C49H38Cl2FN3O6/c50-40-18-9-31(19-41(40)51)28-60-39-16-14-34(15-17-39)47-45(56)23-37-21-36-22-44(55(27-38(36)24-46(37)61-47)26-35-3-1-2-4-42(35)52)48(57)54-43(49(58)59)20-29-5-10-32(11-6-29)33-12-7-30(25-53)8-13-33/h1-19,21,24,43-44,47H,20,22-23,26-28H2,(H,54,57)(H,58,59)/t43-,44-,47?/m0/s1
InChIKeyRXVXNEGBGUVTOO-HXCLOYEWSA-N
MW854.76 g/mol
LogP9.23
Rot. Bonds12

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (PubChem CID 58147777) has the molecular formula C49H38Cl2FN3O6 and a molecular weight of 854.76 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
PubChem CID58147777
Molecular FormulaC49H38Cl2FN3O6
Molecular Weight854.76 g/mol
Exact Mass853.21
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-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(cc4CN3Cc3ccccc3F)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)C5)C(=O)O)cc2)cc1
InChIInChI=1S/C49H38Cl2FN3O6/c50-40-18-9-31(19-41(40)51)28-60-39-16-14-34(15-17-39)47-45(56)23-37-21-36-22-44(55(27-38(36)24-46(37)61-47)26-35-3-1-2-4-42(35)52)48(57)54-43(49(58)59)20-29-5-10-32(11-6-29)33-12-7-30(25-53)8-13-33/h1-19,21,24,43-44,47H,20,22-23,26-28H2,(H,54,57)(H,58,59)/t43-,44-,47?/m0/s1
InChIKeyRXVXNEGBGUVTOO-HXCLOYEWSA-N
XLogP9.23
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.76
LogP ≤ 59.23
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-[(2-fluorophenyl)methyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid with MolForge

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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-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (CID 58147777) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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(cc4CN3Cc3ccccc3F)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-[(2-fluorophenyl)methyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?
The InChIKey is RXVXNEGBGUVTOO-HXCLOYEWSA-N. The full InChI is InChI=1S/C49H38Cl2FN3O6/c50-40-18-9-31(19-41(40)51)28-60-39-16-14-34(15-17-39)47-45(56)23-37-21-36-22-44(55(27-38(36)24-46(37)61-47)26-35-3-1-2-4-42(35)52)48(57)54-43(49(58)59)20-29-5-10-32(11-6-29)33-12-7-30(25-53)8-13-33/h1-19,21,24,43-44,47H,20,22-23,26-28H2,(H,54,57)(H,58,59)/t43-,44-,47?/m0/s1.
What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid has a molecular weight of 854.76 g/mol, XLogP of 9.23, 12 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-[(2-fluorophenyl)methyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58147777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).