(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C28H35N7O4S — CID 11169044

About (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11169044) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 11169044
• Molecular Formula: C28H35N7O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(O)cc2s1
• InChI: InChI=1S/C28H35N7O4S/c1-31-21(15-17-7-3-2-4-8-17)27(39)35-14-6-10-22(35)25(38)33-20(9-5-13-32-28(29)30)24(37)26-34-19-12-11-18(36)16-23(19)40-26/h2-4,7-8,11-12,16,20-22,31,36H,5-6,9-10,13-15H2,1H3,(H,33,38)(H4,29,30,32)/t20-,21+,22-/m0/s1
• InChIKey: VYEGWKYQXSFSSO-BDTNDASRSA-N
• XLogP: 1.54
• TPSA: 176.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11169044) is (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccc(O)cc2s1.

What is the InChIKey of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VYEGWKYQXSFSSO-BDTNDASRSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-31-21(15-17-7-3-2-4-8-17)27(39)35-14-6-10-22(35)25(38)33-20(9-5-13-32-28(29)30)24(37)26-34-19-12-11-18(36)16-23(19)40-26/h2-4,7-8,11-12,16,20-22,31,36H,5-6,9-10,13-15H2,1H3,(H,33,38)(H4,29,30,32)/t20-,21+,22-/m0/s1.

What are the key properties of (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 565.70 g/mol, XLogP of 1.54, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-hydroxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11169044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).