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

C49H39Cl2N3O8S — CID 58147760

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
SMILESCc1ccccc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)CC(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C49H39Cl2N3O8S/c1-29-4-2-3-5-46(29)63(59,60)54-27-38-25-45-37(24-44(55)47(62-45)35-15-17-39(18-16-35)61-28-32-10-19-40(50)41(51)20-32)22-36(38)23-43(54)48(56)53-42(49(57)58)21-30-6-11-33(12-7-30)34-13-8-31(26-52)9-14-34/h2-20,22,25,42-43,47H,21,23-24,27-28H2,1H3,(H,53,56)(H,57,58)/t42-,43-,47?/m0/s1
InChIKeyJFNHORLJAVMBNO-PIYSGVSCSA-N
MW900.84 g/mol
LogP8.59
Rot. Bonds12

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2-methylphenyl)sulfonyl-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-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (PubChem CID 58147760) has the molecular formula C49H39Cl2N3O8S and a molecular weight of 900.84 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2-methylphenyl)sulfonyl-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-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
PubChem CID58147760
Molecular FormulaC49H39Cl2N3O8S
Molecular Weight900.84 g/mol
Exact Mass899.18
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
SMILESCc1ccccc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)CC(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C49H39Cl2N3O8S/c1-29-4-2-3-5-46(29)63(59,60)54-27-38-25-45-37(24-44(55)47(62-45)35-15-17-39(18-16-35)61-28-32-10-19-40(50)41(51)20-32)22-36(38)23-43(54)48(56)53-42(49(57)58)21-30-6-11-33(12-7-30)34-13-8-31(26-52)9-14-34/h2-20,22,25,42-43,47H,21,23-24,27-28H2,1H3,(H,53,56)(H,57,58)/t42-,43-,47?/m0/s1
InChIKeyJFNHORLJAVMBNO-PIYSGVSCSA-N
XLogP8.59
TPSA163.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.84
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2-methylphenyl)sulfonyl-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-methylphenyl)sulfonyl-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-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (CID 58147760) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2-methylphenyl)sulfonyl-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-methylphenyl)sulfonyl-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-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid is Cc1ccccc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)CC(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-8-(2-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?
The InChIKey is JFNHORLJAVMBNO-PIYSGVSCSA-N. The full InChI is InChI=1S/C49H39Cl2N3O8S/c1-29-4-2-3-5-46(29)63(59,60)54-27-38-25-45-37(24-44(55)47(62-45)35-15-17-39(18-16-35)61-28-32-10-19-40(50)41(51)20-32)22-36(38)23-43(54)48(56)53-42(49(57)58)21-30-6-11-33(12-7-30)34-13-8-31(26-52)9-14-34/h2-20,22,25,42-43,47H,21,23-24,27-28H2,1H3,(H,53,56)(H,57,58)/t42-,43-,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-methylphenyl)sulfonyl-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-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid has a molecular weight of 900.84 g/mol, XLogP of 8.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylphenyl)sulfonyl-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58147760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).