5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide

C34H38N6O6S — CID 44589616

About 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide

5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide (PubChem CID 44589616) has the molecular formula C34H38N6O6S and a molecular weight of 658.78 g/mol. Its IUPAC name is 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide.

Molecular Properties

• Compound Name: 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide
• PubChem CID: 44589616
• Molecular Formula: C34H38N6O6S
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.26
• IUPAC Name: 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide
• SMILES: COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C(CCCN)C(=O)N[C@H](CC3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O
• InChI: InChI=1S/C34H38N6O6S/c1-45-27-15-20(16-28(46-2)30(27)41)17-29-33(44)40(34(47-29)38-22-9-4-3-5-10-22)26(13-8-14-35)32(43)39-25(31(36)42)18-21-19-37-24-12-7-6-11-23(21)24/h3-7,9-12,15-17,21,25-26,37,41H,8,13-14,18-19,35H2,1-2H3,(H2,36,42)(H,39,43)/b29-17-,38-34-/t21?,25-,26?/m1/s1
• InChIKey: DIPZDNNVJKTBJF-WYNRCGGPSA-N
• XLogP: 3.69
• TPSA: 181.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide?

The IUPAC name of 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide (CID 44589616) is 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide.

What is the SMILES notation for 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide?

The canonical SMILES for 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide is COc1cc(/C=C2\S/C(=N\c3ccccc3)N(C(CCCN)C(=O)N[C@H](CC3CNc4ccccc43)C(N)=O)C2=O)cc(OC)c1O.

What is the InChIKey of 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide?

The InChIKey is DIPZDNNVJKTBJF-WYNRCGGPSA-N. The full InChI is InChI=1S/C34H38N6O6S/c1-45-27-15-20(16-28(46-2)30(27)41)17-29-33(44)40(34(47-29)38-22-9-4-3-5-10-22)26(13-8-14-35)32(43)39-25(31(36)42)18-21-19-37-24-12-7-6-11-23(21)24/h3-7,9-12,15-17,21,25-26,37,41H,8,13-14,18-19,35H2,1-2H3,(H2,36,42)(H,39,43)/b29-17-,38-34-/t21?,25-,26?/m1/s1.

What are the key properties of 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide?

5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide has a molecular weight of 658.78 g/mol, XLogP of 3.69, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(2R)-1-amino-3-(2,3-dihydro-1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]pentanamide is sourced from PubChem (CID 44589616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).