2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid

C30H37N7O5S — CID 56998677

About 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid

2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 56998677) has the molecular formula C30H37N7O5S and a molecular weight of 607.74 g/mol. Its IUPAC name is 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 56998677
• Molecular Formula: C30H37N7O5S
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.26
• IUPAC Name: 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid
• SMILES: CN[C@H](Cc1ccccc1)C(=O)N(C(=O)N1CCC[C@H]1C)C(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
• InChI: InChI=1S/C30H37N7O5S/c1-18-8-7-15-36(18)30(42)37(27(39)22(33-2)16-19-9-4-3-5-10-19)23(11-6-14-34-29(31)32)25(38)26-35-21-13-12-20(28(40)41)17-24(21)43-26/h3-5,9-10,12-13,17-18,22-23,33H,6-8,11,14-16H2,1-2H3,(H,40,41)(H4,31,32,34)/t18-,22-,23?/m1/s1
• InChIKey: XKQBNJHYUHMGPV-QRJSWGNPSA-N
• XLogP: 2.86
• TPSA: 184.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
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 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid (CID 56998677) is 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid is CN[C@H](Cc1ccccc1)C(=O)N(C(=O)N1CCC[C@H]1C)C(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1.

What is the InChIKey of 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is XKQBNJHYUHMGPV-QRJSWGNPSA-N. The full InChI is InChI=1S/C30H37N7O5S/c1-18-8-7-15-36(18)30(42)37(27(39)22(33-2)16-19-9-4-3-5-10-19)23(11-6-14-34-29(31)32)25(38)26-35-21-13-12-20(28(40)41)17-24(21)43-26/h3-5,9-10,12-13,17-18,22-23,33H,6-8,11,14-16H2,1-2H3,(H,40,41)(H4,31,32,34)/t18-,22-,23?/m1/s1.

What are the key properties of 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid?

2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 607.74 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]pentanoyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 56998677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).