(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

C50H45Cl2N5O9S — CID 58327191

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
SMILESCOCCNc1ccc(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C)n1
InChIInChI=1S/C50H45Cl2N5O9S/c1-30-47(17-18-48(55-30)54-19-20-63-2)67(61,62)57-27-38-25-45-44(65-29-46(66-45)36-12-14-39(15-13-36)64-28-33-7-16-40(51)41(52)21-33)24-37(38)23-43(57)49(58)56-42(50(59)60)22-31-3-8-34(9-4-31)35-10-5-32(26-53)6-11-35/h3-18,21,24-25,42-43,46H,19-20,22-23,27-29H2,1-2H3,(H,54,55)(H,56,58)(H,59,60)/t42-,43-,46?/m0/s1
InChIKeyNYRHDBPNQPHRMU-JLROGJAWSA-N
MW962.91 g/mol
LogP8.31
Rot. Bonds16

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 58327191) has the molecular formula C50H45Cl2N5O9S and a molecular weight of 962.91 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
PubChem CID58327191
Molecular FormulaC50H45Cl2N5O9S
Molecular Weight962.91 g/mol
Exact Mass961.23
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
SMILESCOCCNc1ccc(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C)n1
InChIInChI=1S/C50H45Cl2N5O9S/c1-30-47(17-18-48(55-30)54-19-20-63-2)67(61,62)57-27-38-25-45-44(65-29-46(66-45)36-12-14-39(15-13-36)64-28-33-7-16-40(51)41(52)21-33)24-37(38)23-43(57)49(58)56-42(50(59)60)22-31-3-8-34(9-4-31)35-10-5-32(26-53)6-11-35/h3-18,21,24-25,42-43,46H,19-20,22-23,27-29H2,1-2H3,(H,54,55)(H,56,58)(H,59,60)/t42-,43-,46?/m0/s1
InChIKeyNYRHDBPNQPHRMU-JLROGJAWSA-N
XLogP8.31
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.91
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-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-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 58327191) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is COCCNc1ccc(S(=O)(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)N[C@@H](Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)c(C)n1.
What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
The InChIKey is NYRHDBPNQPHRMU-JLROGJAWSA-N. The full InChI is InChI=1S/C50H45Cl2N5O9S/c1-30-47(17-18-48(55-30)54-19-20-63-2)67(61,62)57-27-38-25-45-44(65-29-46(66-45)36-12-14-39(15-13-36)64-28-33-7-16-40(51)41(52)21-33)24-37(38)23-43(57)49(58)56-42(50(59)60)22-31-3-8-34(9-4-31)35-10-5-32(26-53)6-11-35/h3-18,21,24-25,42-43,46H,19-20,22-23,27-29H2,1-2H3,(H,54,55)(H,56,58)(H,59,60)/t42-,43-,46?/m0/s1.
What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 962.91 g/mol, XLogP of 8.31, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58327191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).