(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid

C50H44Cl2N6O9S2 — CID 58327124

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]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-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (PubChem CID 58327124) has the molecular formula C50H44Cl2N6O9S2 and a molecular weight of 1007.97 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]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-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• PubChem CID: 58327124
• Molecular Formula: C50H44Cl2N6O9S2
• Molecular Weight: 1007.97 g/mol
• Exact Mass: 1006.20
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid
• SMILES: Cc1nc(NC(=O)[C@@H]2CCCN2)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/C50H44Cl2N6O9S2/c1-28-49(68-50(55-28)57-46(59)40-3-2-18-54-40)69(63,64)58-25-36-23-44-43(66-27-45(67-44)34-13-15-37(16-14-34)65-26-31-8-17-38(51)39(52)19-31)22-35(36)21-42(58)47(60)56-41(48(61)62)20-29-4-9-32(10-5-29)33-11-6-30(24-53)7-12-33/h4-17,19,22-23,40-42,45,54H,2-3,18,20-21,25-27H2,1H3,(H,56,60)(H,61,62)(H,55,57,59)/t40-,41-,42-,45?/m0/s1
• InChIKey: GOJRLHVVAQRRHE-CXBVPARLSA-N
• XLogP: 8.01
• TPSA: 209.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.97
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]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-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid (CID 58327124) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]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-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]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-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is Cc1nc(NC(=O)[C@@H]2CCCN2)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)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid?

The InChIKey is GOJRLHVVAQRRHE-CXBVPARLSA-N. The full InChI is InChI=1S/C50H44Cl2N6O9S2/c1-28-49(68-50(55-28)57-46(59)40-3-2-18-54-40)69(63,64)58-25-36-23-44-43(66-27-45(67-44)34-13-15-37(16-14-34)65-26-31-8-17-38(51)39(52)19-31)22-35(36)21-42(58)47(60)56-41(48(61)62)20-29-4-9-32(10-5-29)33-11-6-30(24-53)7-12-33/h4-17,19,22-23,40-42,45,54H,2-3,18,20-21,25-27H2,1H3,(H,56,60)(H,61,62)(H,55,57,59)/t40-,41-,42-,45?/m0/s1.

What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]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-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid has a molecular weight of 1007.97 g/mol, XLogP of 8.01, 14 rotatable bonds, 4 hydrogen bond donors, and 12 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-[[4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,3-thiazol-5-yl]sulfonyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58327124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).