(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid

C16H30N6O4S — CID 145457530

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid (PubChem CID 145457530) has the molecular formula C16H30N6O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
• PubChem CID: 145457530
• Molecular Formula: C16H30N6O4S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.20
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C16H30N6O4S/c1-27-9-6-11(21-13(23)10-4-2-7-19-10)14(24)22-12(15(25)26)5-3-8-20-16(17)18/h10-12,19H,2-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,17,18,20)/t10-,11-,12-/m0/s1
• InChIKey: BARPGRUZBKFJMA-SRVKXCTJSA-N
• XLogP: -1.40
• TPSA: 171.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid (CID 145457530) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid?

The InChIKey is BARPGRUZBKFJMA-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H30N6O4S/c1-27-9-6-11(21-13(23)10-4-2-7-19-10)14(24)22-12(15(25)26)5-3-8-20-16(17)18/h10-12,19H,2-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,17,18,20)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid has a molecular weight of 402.52 g/mol, XLogP of -1.40, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid is sourced from PubChem (CID 145457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).