butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate

C30H34FN3O4S — CID 87288138

About butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate

butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 87288138) has the molecular formula C30H34FN3O4S and a molecular weight of 551.68 g/mol. Its IUPAC name is butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 87288138
• Molecular Formula: C30H34FN3O4S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.23
• IUPAC Name: butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate
• SMILES: CCCCOC(=O)[C@@H](NC(=O)C1(Nc2nc3ccc(F)cc3s2)C=CC(c2ccccc2)=CC1OC)C(C)C
• InChI: InChI=1S/C30H34FN3O4S/c1-5-6-16-38-27(35)26(19(2)3)33-28(36)30(34-29-32-23-13-12-22(31)18-24(23)39-29)15-14-21(17-25(30)37-4)20-10-8-7-9-11-20/h7-15,17-19,25-26H,5-6,16H2,1-4H3,(H,32,34)(H,33,36)/t25?,26-,30?/m0/s1
• InChIKey: SZIVRZPFEWCAAC-XTQOWRHRSA-N
• XLogP: 5.74
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate (CID 87288138) is butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate is CCCCOC(=O)[C@@H](NC(=O)C1(Nc2nc3ccc(F)cc3s2)C=CC(c2ccccc2)=CC1OC)C(C)C.

What is the InChIKey of butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate?

The InChIKey is SZIVRZPFEWCAAC-XTQOWRHRSA-N. The full InChI is InChI=1S/C30H34FN3O4S/c1-5-6-16-38-27(35)26(19(2)3)33-28(36)30(34-29-32-23-13-12-22(31)18-24(23)39-29)15-14-21(17-25(30)37-4)20-10-8-7-9-11-20/h7-15,17-19,25-26H,5-6,16H2,1-4H3,(H,32,34)(H,33,36)/t25?,26-,30?/m0/s1.

What are the key properties of butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate?

butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 551.68 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 87288138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).