5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid

C15H28N8O6S — CID 22654954

About 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid (PubChem CID 22654954) has the molecular formula C15H28N8O6S and a molecular weight of 448.51 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid
• PubChem CID: 22654954
• Molecular Formula: C15H28N8O6S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.19
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid
• SMILES: NC(=O)CC(N)C(=O)NCC(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C15H28N8O6S/c16-7(4-10(17)24)12(26)21-5-11(25)22-9(6-30)13(27)23-8(14(28)29)2-1-3-20-15(18)19/h7-9,30H,1-6,16H2,(H2,17,24)(H,21,26)(H,22,25)(H,23,27)(H,28,29)(H4,18,19,20)
• InChIKey: PXIAJAMMSWGRIJ-UHFFFAOYSA-N
• XLogP: -4.66
• TPSA: 258.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	9
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid (CID 22654954) is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid is NC(=O)CC(N)C(=O)NCC(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid?

The InChIKey is PXIAJAMMSWGRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N8O6S/c16-7(4-10(17)24)12(26)21-5-11(25)22-9(6-30)13(27)23-8(14(28)29)2-1-3-20-15(18)19/h7-9,30H,1-6,16H2,(H2,17,24)(H,21,26)(H,22,25)(H,23,27)(H,28,29)(H4,18,19,20).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid has a molecular weight of 448.51 g/mol, XLogP of -4.66, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 22654954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).