(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclopentylamino)-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

C50H45Cl2N5O8S2 — CID 58327205

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclopentylamino)-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-(cyclopentylamino)-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 58327205) has the molecular formula C50H45Cl2N5O8S2 and a molecular weight of 978.98 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclopentylamino)-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-(cyclopentylamino)-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: 58327205
• Molecular Formula: C50H45Cl2N5O8S2
• Molecular Weight: 978.98 g/mol
• Exact Mass: 977.21
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclopentylamino)-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(NC2CCCC2)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/C50H45Cl2N5O8S2/c1-29-49(66-50(54-29)55-38-4-2-3-5-38)67(61,62)57-26-37-24-45-44(64-28-46(65-45)35-15-17-39(18-16-35)63-27-32-10-19-40(51)41(52)20-32)23-36(37)22-43(57)47(58)56-42(48(59)60)21-30-6-11-33(12-7-30)34-13-8-31(25-53)9-14-34/h6-20,23-24,38,42-43,46H,2-5,21-22,26-28H2,1H3,(H,54,55)(H,56,58)(H,59,60)/t42-,43-,46?/m0/s1
• InChIKey: SAUAZPRAOOPLCY-JLROGJAWSA-N
• XLogP: 9.67
• TPSA: 180.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.98
LogP ≤ 5	9.67
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-(cyclopentylamino)-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-(cyclopentylamino)-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 58327205) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-7-[[2-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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(NC2CCCC2)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-(cyclopentylamino)-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 SAUAZPRAOOPLCY-JLROGJAWSA-N. The full InChI is InChI=1S/C50H45Cl2N5O8S2/c1-29-49(66-50(54-29)55-38-4-2-3-5-38)67(61,62)57-26-37-24-45-44(64-28-46(65-45)35-15-17-39(18-16-35)63-27-32-10-19-40(51)41(52)20-32)23-36(37)22-43(57)47(58)56-42(48(59)60)21-30-6-11-33(12-7-30)34-13-8-31(25-53)9-14-34/h6-20,23-24,38,42-43,46H,2-5,21-22,26-28H2,1H3,(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)-7-[[2-(cyclopentylamino)-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-(cyclopentylamino)-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 978.98 g/mol, XLogP of 9.67, 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-(cyclopentylamino)-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 58327205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).