(2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid

C13H26N6O4S — CID 88987231

About (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 88987231) has the molecular formula C13H26N6O4S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 88987231
• Molecular Formula: C13H26N6O4S
• Molecular Weight: 362.46 g/mol
• Exact Mass: 362.17
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid
• SMILES: CCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)CNS
• InChI: InChI=1S/C13H26N6O4S/c1-2-6-19(11(21)7-17-24)8-10(20)18-9(12(22)23)4-3-5-16-13(14)15/h9,17,24H,2-8H2,1H3,(H,18,20)(H,22,23)(H4,14,15,16)/t9-/m0/s1
• InChIKey: XBTFADQCHKJFDB-VIFPVBQESA-N
• XLogP: -1.72
• TPSA: 163.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.46
LogP ≤ 5	-1.72
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid (CID 88987231) is (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid is CCCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)CNS.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid?

The InChIKey is XBTFADQCHKJFDB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H26N6O4S/c1-2-6-19(11(21)7-17-24)8-10(20)18-9(12(22)23)4-3-5-16-13(14)15/h9,17,24H,2-8H2,1H3,(H,18,20)(H,22,23)(H4,14,15,16)/t9-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 362.46 g/mol, XLogP of -1.72, 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-[[2-[propyl-[2-(sulfanylamino)acetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 88987231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).