2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid

C25H33N7O5S — CID 23646604

About 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid

2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 23646604) has the molecular formula C25H33N7O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 23646604
• Molecular Formula: C25H33N7O5S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.23
• IUPAC Name: 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)O)cs1
• InChI: InChI=1S/C25H33N7O5S/c1-28-17(13-15-7-3-2-4-8-15)23(35)32-12-6-10-19(32)21(34)30-16(9-5-11-29-25(26)27)20(33)22-31-18(14-38-22)24(36)37/h2-4,7-8,14,16-17,19,28H,5-6,9-13H2,1H3,(H,30,34)(H,36,37)(H4,26,27,29)/t16?,17-,19+/m1/s1
• InChIKey: JBCDBMQLZSSLMT-QIONWKSUSA-N
• XLogP: 0.38
• TPSA: 193.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	0.38
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 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid (CID 23646604) is 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)O)cs1.

What is the InChIKey of 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is JBCDBMQLZSSLMT-QIONWKSUSA-N. The full InChI is InChI=1S/C25H33N7O5S/c1-28-17(13-15-7-3-2-4-8-15)23(35)32-12-6-10-19(32)21(34)30-16(9-5-11-29-25(26)27)20(33)22-31-18(14-38-22)24(36)37/h2-4,7-8,14,16-17,19,28H,5-6,9-13H2,1H3,(H,30,34)(H,36,37)(H4,26,27,29)/t16?,17-,19+/m1/s1.

What are the key properties of 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid?

2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 543.65 g/mol, XLogP of 0.38, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 23646604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).