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

C51H41Cl2N5O8S2 — CID 87324873

IUPACmethyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1S(=O)(=O)c1ccc(-c2csc(N)n2)cc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C51H41Cl2N5O8S2/c1-63-50(60)43(21-30-2-7-33(8-3-30)34-9-4-31(25-54)5-10-34)56-49(59)45-22-37-23-46-47(24-38(37)26-58(45)68(61,62)40-17-13-35(14-18-40)44-29-67-51(55)57-44)66-48(28-65-46)36-11-15-39(16-12-36)64-27-32-6-19-41(52)42(53)20-32/h2-20,23-24,29,43,45,48H,21-22,26-28H2,1H3,(H2,55,57)(H,56,59)/t43-,45-,48?/m0/s1
InChIKeyQZXLRCPJKWRCRU-YJQGAYQYSA-N
MW986.96 g/mol
LogP9.35
Rot. Bonds13

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

methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate (PubChem CID 87324873) has the molecular formula C51H41Cl2N5O8S2 and a molecular weight of 986.96 g/mol. Its IUPAC name is methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate
PubChem CID87324873
Molecular FormulaC51H41Cl2N5O8S2
Molecular Weight986.96 g/mol
Exact Mass985.18
IUPAC Namemethyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1S(=O)(=O)c1ccc(-c2csc(N)n2)cc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
InChIInChI=1S/C51H41Cl2N5O8S2/c1-63-50(60)43(21-30-2-7-33(8-3-30)34-9-4-31(25-54)5-10-34)56-49(59)45-22-37-23-46-47(24-38(37)26-58(45)68(61,62)40-17-13-35(14-18-40)44-29-67-51(55)57-44)66-48(28-65-46)36-11-15-39(16-12-36)64-27-32-6-19-41(52)42(53)20-32/h2-20,23-24,29,43,45,48H,21-22,26-28H2,1H3,(H2,55,57)(H,56,59)/t43-,45-,48?/m0/s1
InChIKeyQZXLRCPJKWRCRU-YJQGAYQYSA-N
XLogP9.35
TPSA183.17 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.96
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate (CID 87324873) is methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1S(=O)(=O)c1ccc(-c2csc(N)n2)cc1)OC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.
What is the InChIKey of methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate?
The InChIKey is QZXLRCPJKWRCRU-YJQGAYQYSA-N. The full InChI is InChI=1S/C51H41Cl2N5O8S2/c1-63-50(60)43(21-30-2-7-33(8-3-30)34-9-4-31(25-54)5-10-34)56-49(59)45-22-37-23-46-47(24-38(37)26-58(45)68(61,62)40-17-13-35(14-18-40)44-29-67-51(55)57-44)66-48(28-65-46)36-11-15-39(16-12-36)64-27-32-6-19-41(52)42(53)20-32/h2-20,23-24,29,43,45,48H,21-22,26-28H2,1H3,(H2,55,57)(H,56,59)/t43-,45-,48?/m0/s1.
What are the key properties of methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate?
methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate has a molecular weight of 986.96 g/mol, XLogP of 9.35, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(8S)-7-[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoate is sourced from PubChem (CID 87324873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).