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

C49H34Cl2F3N3O7 — CID 58147837

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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)c3c(F)cc(F)cc3F)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)C5)C(=O)O)cc2)cc1
InChIInChI=1S/C49H34Cl2F3N3O7/c50-37-14-5-28(15-38(37)51)25-63-36-12-10-31(11-13-36)46-43(58)19-33-17-32-18-42(57(24-34(32)20-44(33)64-46)48(60)45-39(53)21-35(52)22-40(45)54)47(59)56-41(49(61)62)16-26-1-6-29(7-2-26)30-8-3-27(23-55)4-9-30/h1-15,17,20-22,41-42,46H,16,18-19,24-25H2,(H,56,59)(H,61,62)/t41-,42-,46?/m0/s1
InChIKeyKQYUSUFYEFVRTC-RTYMRUMFSA-N
MW904.73 g/mol
LogP9.15
Rot. Bonds11

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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]-3-oxo-8-(2,4,6-trifluorobenzoyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (PubChem CID 58147837) has the molecular formula C49H34Cl2F3N3O7 and a molecular weight of 904.73 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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]-3-oxo-8-(2,4,6-trifluorobenzoyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
PubChem CID58147837
Molecular FormulaC49H34Cl2F3N3O7
Molecular Weight904.73 g/mol
Exact Mass903.17
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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)c3c(F)cc(F)cc3F)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)C5)C(=O)O)cc2)cc1
InChIInChI=1S/C49H34Cl2F3N3O7/c50-37-14-5-28(15-38(37)51)25-63-36-12-10-31(11-13-36)46-43(58)19-33-17-32-18-42(57(24-34(32)20-44(33)64-46)48(60)45-39(53)21-35(52)22-40(45)54)47(59)56-41(49(61)62)16-26-1-6-29(7-2-26)30-8-3-27(23-55)4-9-30/h1-15,17,20-22,41-42,46H,16,18-19,24-25H2,(H,56,59)(H,61,62)/t41-,42-,46?/m0/s1
InChIKeyKQYUSUFYEFVRTC-RTYMRUMFSA-N
XLogP9.15
TPSA146.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.73
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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]-3-oxo-8-(2,4,6-trifluorobenzoyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (CID 58147837) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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)c3c(F)cc(F)cc3F)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]-3-oxo-8-(2,4,6-trifluorobenzoyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?
The InChIKey is KQYUSUFYEFVRTC-RTYMRUMFSA-N. The full InChI is InChI=1S/C49H34Cl2F3N3O7/c50-37-14-5-28(15-38(37)51)25-63-36-12-10-31(11-13-36)46-43(58)19-33-17-32-18-42(57(24-34(32)20-44(33)64-46)48(60)45-39(53)21-35(52)22-40(45)54)47(59)56-41(49(61)62)16-26-1-6-29(7-2-26)30-8-3-27(23-55)4-9-30/h1-15,17,20-22,41-42,46H,16,18-19,24-25H2,(H,56,59)(H,61,62)/t41-,42-,46?/m0/s1.
What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(2,4,6-trifluorobenzoyl)-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]-3-oxo-8-(2,4,6-trifluorobenzoyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid has a molecular weight of 904.73 g/mol, XLogP of 9.15, 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]-3-oxo-8-(2,4,6-trifluorobenzoyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58147837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).