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

C28H37N7O3S — CID 23646596

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

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646596) has the molecular formula C28H37N7O3S and a molecular weight of 551.72 g/mol. Its IUPAC name is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 23646596
• Molecular Formula: C28H37N7O3S
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.27
• IUPAC Name: (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(O)c1nc2ccccc2s1
• InChI: InChI=1S/C28H37N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,24,31,36H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,22+,24?/m1/s1
• InChIKey: AVOZCLSHEAQFBI-NLMCKWEYSA-N
• XLogP: 1.69
• TPSA: 158.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 23646596) is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(O)c1nc2ccccc2s1.

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

The InChIKey is AVOZCLSHEAQFBI-NLMCKWEYSA-N. The full InChI is InChI=1S/C28H37N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,24,31,36H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,22+,24?/m1/s1.

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

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 551.72 g/mol, XLogP of 1.69, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).