(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid

C50H43Cl2N5O9S2 — CID 58327241

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid (PubChem CID 58327241) has the molecular formula C50H43Cl2N5O9S2 and a molecular weight of 992.96 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid
• PubChem CID: 58327241
• Molecular Formula: C50H43Cl2N5O9S2
• Molecular Weight: 992.96 g/mol
• Exact Mass: 991.19
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid
• SMILES: Cc1nc(NC(=O)C2CCC2)sc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
• InChI: InChI=1S/C50H43Cl2N5O9S2/c1-28-49(67-50(54-28)56-46(58)35-3-2-4-35)68(62,63)57-25-37-23-44-43(65-27-45(66-44)34-14-16-38(17-15-34)64-26-31-9-18-39(51)40(52)19-31)22-36(37)21-42(57)47(59)55-41(48(60)61)20-29-5-10-32(11-6-29)33-12-7-30(24-53)8-13-33/h5-19,22-23,35,41-42,45H,2-4,20-21,25-27H2,1H3,(H,55,59)(H,60,61)(H,54,56,58)/t41-,42-,45?/m0/s1
• InChIKey: HSXBCSCPAUQQEM-HNGVJOSZSA-N
• XLogP: 9.05
• TPSA: 197.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.96
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid?

The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid (CID 58327241) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid?

The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid is Cc1nc(NC(=O)C2CCC2)sc1S(=O)(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.

What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid?

The InChIKey is HSXBCSCPAUQQEM-HNGVJOSZSA-N. The full InChI is InChI=1S/C50H43Cl2N5O9S2/c1-28-49(67-50(54-28)56-46(58)35-3-2-4-35)68(62,63)57-25-37-23-44-43(65-27-45(66-44)34-14-16-38(17-15-34)64-26-31-9-18-39(51)40(52)19-31)22-36(37)21-42(57)47(59)55-41(48(60)61)20-29-5-10-32(11-6-29)33-12-7-30(24-53)8-13-33/h5-19,22-23,35,41-42,45H,2-4,20-21,25-27H2,1H3,(H,55,59)(H,60,61)(H,54,56,58)/t41-,42-,45?/m0/s1.

What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid?

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid has a molecular weight of 992.96 g/mol, XLogP of 9.05, 14 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)-7-[[2-(cyclobutanecarbonylamino)-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]propanoic acid is sourced from PubChem (CID 58327241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).