methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate

C47H42Cl2N4O9S2 — CID 86654902

About methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate

methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate (PubChem CID 86654902) has the molecular formula C47H42Cl2N4O9S2 and a molecular weight of 941.91 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate
• PubChem CID: 86654902
• Molecular Formula: C47H42Cl2N4O9S2
• Molecular Weight: 941.91 g/mol
• Exact Mass: 940.18
• IUPAC Name: methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1S(=O)(=O)c1sc(NC(C)=O)nc1C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3
• InChI: InChI=1S/C47H42Cl2N4O9S2/c1-27-46(63-47(50-27)51-28(2)54)64(57,58)53-24-35-23-42-41(61-26-43(62-42)33-14-16-36(17-15-33)60-25-30-11-18-37(48)38(49)19-30)22-34(35)21-40(53)44(55)52-39(45(56)59-3)20-29-9-12-32(13-10-29)31-7-5-4-6-8-31/h4-19,22-23,39-40,43H,20-21,24-26H2,1-3H3,(H,52,55)(H,50,51,54)/t39-,40?,43+/m0/s1
• InChIKey: JJHLURJGDTUNDB-XSBWBPONSA-N
• XLogP: 8.49
• TPSA: 162.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.91
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate (CID 86654902) is methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1S(=O)(=O)c1sc(NC(C)=O)nc1C)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)CO3.

What is the InChIKey of methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate?

The InChIKey is JJHLURJGDTUNDB-XSBWBPONSA-N. The full InChI is InChI=1S/C47H42Cl2N4O9S2/c1-27-46(63-47(50-27)51-28(2)54)64(57,58)53-24-35-23-42-41(61-26-43(62-42)33-14-16-36(17-15-33)60-25-30-11-18-37(48)38(49)19-30)22-34(35)21-40(53)44(55)52-39(45(56)59-3)20-29-9-12-32(13-10-29)31-7-5-4-6-8-31/h4-19,22-23,39-40,43H,20-21,24-26H2,1-3H3,(H,52,55)(H,50,51,54)/t39-,40?,43+/m0/s1.

What are the key properties of methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate?

methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate has a molecular weight of 941.91 g/mol, XLogP of 8.49, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3S)-7-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)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-phenylphenyl)propanoate is sourced from PubChem (CID 86654902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).