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

C51H40F3N3O8 — CID 58147823

IUPAC(2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCOc1ccc(COc2ccc(C3Oc4cc5c(cc4CC3=O)C[C@@H](C(=O)N[C@@H](Cc3ccc(-c4ccc(C#N)cc4)cc3)C(=O)O)N(C(=O)c3ccccc3)C5)cc2)cc1C(F)(F)F
InChIInChI=1S/C51H40F3N3O8/c1-63-45-20-11-32(21-41(45)51(52,53)54)29-64-40-18-16-35(17-19-40)47-44(58)25-38-23-37-24-43(57(28-39(37)26-46(38)65-47)49(60)36-5-3-2-4-6-36)48(59)56-42(50(61)62)22-30-7-12-33(13-8-30)34-14-9-31(27-55)10-15-34/h2-21,23,26,42-43,47H,22,24-25,28-29H2,1H3,(H,56,59)(H,61,62)/t42-,43-,47?/m0/s1
InChIKeySLFLXEBSRNQKCC-PIYSGVSCSA-N
MW879.89 g/mol
LogP8.46
Rot. Bonds12

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

(2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 58147823) has the molecular formula C51H40F3N3O8 and a molecular weight of 879.89 g/mol. Its IUPAC name is (2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
PubChem CID58147823
Molecular FormulaC51H40F3N3O8
Molecular Weight879.89 g/mol
Exact Mass879.28
IUPAC Name(2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCOc1ccc(COc2ccc(C3Oc4cc5c(cc4CC3=O)C[C@@H](C(=O)N[C@@H](Cc3ccc(-c4ccc(C#N)cc4)cc3)C(=O)O)N(C(=O)c3ccccc3)C5)cc2)cc1C(F)(F)F
InChIInChI=1S/C51H40F3N3O8/c1-63-45-20-11-32(21-41(45)51(52,53)54)29-64-40-18-16-35(17-19-40)47-44(58)25-38-23-37-24-43(57(28-39(37)26-46(38)65-47)49(60)36-5-3-2-4-6-36)48(59)56-42(50(61)62)22-30-7-12-33(13-8-30)34-14-9-31(27-55)10-15-34/h2-21,23,26,42-43,47H,22,24-25,28-29H2,1H3,(H,56,59)(H,61,62)/t42-,43-,47?/m0/s1
InChIKeySLFLXEBSRNQKCC-PIYSGVSCSA-N
XLogP8.46
TPSA155.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.89
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 58147823) is (2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is COc1ccc(COc2ccc(C3Oc4cc5c(cc4CC3=O)C[C@@H](C(=O)N[C@@H](Cc3ccc(-c4ccc(C#N)cc4)cc3)C(=O)O)N(C(=O)c3ccccc3)C5)cc2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The InChIKey is SLFLXEBSRNQKCC-PIYSGVSCSA-N. The full InChI is InChI=1S/C51H40F3N3O8/c1-63-45-20-11-32(21-41(45)51(52,53)54)29-64-40-18-16-35(17-19-40)47-44(58)25-38-23-37-24-43(57(28-39(37)26-46(38)65-47)49(60)36-5-3-2-4-6-36)48(59)56-42(50(61)62)22-30-7-12-33(13-8-30)34-14-9-31(27-55)10-15-34/h2-21,23,26,42-43,47H,22,24-25,28-29H2,1H3,(H,56,59)(H,61,62)/t42-,43-,47?/m0/s1.
What are the key properties of (2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
(2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 879.89 g/mol, XLogP of 8.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 58147823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).