(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid

C47H42Cl2N4O6 — CID 58327273

IUPAC(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnnc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C47H42Cl2N4O6/c1-2-41(32-6-4-3-5-7-32)53-26-36-24-44-43(58-28-45(59-44)33-13-15-37(16-14-33)57-27-30-10-17-38(48)39(49)20-30)23-35(36)22-42(53)46(54)52-40(47(55)56)21-29-8-11-31(12-9-29)34-18-19-50-51-25-34/h3-20,23-25,40-42,45H,2,21-22,26-28H2,1H3,(H,52,54)(H,55,56)/t40-,41-,42-,45+/m0/s1
InChIKeyITRIHRNIJPFRBN-YSBVQXAESA-N
MW829.78 g/mol
LogP9.23
Rot. Bonds13

About (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid

(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid (PubChem CID 58327273) has the molecular formula C47H42Cl2N4O6 and a molecular weight of 829.78 g/mol. Its IUPAC name is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid
PubChem CID58327273
Molecular FormulaC47H42Cl2N4O6
Molecular Weight829.78 g/mol
Exact Mass828.25
IUPAC Name(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid
SMILESCC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnnc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C47H42Cl2N4O6/c1-2-41(32-6-4-3-5-7-32)53-26-36-24-44-43(58-28-45(59-44)33-13-15-37(16-14-33)57-27-30-10-17-38(48)39(49)20-30)23-35(36)22-42(53)46(54)52-40(47(55)56)21-29-8-11-31(12-9-29)34-18-19-50-51-25-34/h3-20,23-25,40-42,45H,2,21-22,26-28H2,1H3,(H,52,54)(H,55,56)/t40-,41-,42-,45+/m0/s1
InChIKeyITRIHRNIJPFRBN-YSBVQXAESA-N
XLogP9.23
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.78
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid (CID 58327273) is (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnnc2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid?
The InChIKey is ITRIHRNIJPFRBN-YSBVQXAESA-N. The full InChI is InChI=1S/C47H42Cl2N4O6/c1-2-41(32-6-4-3-5-7-32)53-26-36-24-44-43(58-28-45(59-44)33-13-15-37(16-14-33)57-27-30-10-17-38(48)39(49)20-30)23-35(36)22-42(53)46(54)52-40(47(55)56)21-29-8-11-31(12-9-29)34-18-19-50-51-25-34/h3-20,23-25,40-42,45H,2,21-22,26-28H2,1H3,(H,52,54)(H,55,56)/t40-,41-,42-,45+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid?
(2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid has a molecular weight of 829.78 g/mol, XLogP of 9.23, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-pyridazin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 58327273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).