2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

C18H34N8O7S — CID 18483178

About 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18483178) has the molecular formula C18H34N8O7S and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18483178
• Molecular Formula: C18H34N8O7S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.23
• IUPAC Name: 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H34N8O7S/c1-8(27)13(26-14(29)9(19)4-5-12(20)28)16(31)24-10(3-2-6-23-18(21)22)15(30)25-11(7-34)17(32)33/h8-11,13,27,34H,2-7,19H2,1H3,(H2,20,28)(H,24,31)(H,25,30)(H,26,29)(H,32,33)(H4,21,22,23)
• InChIKey: JTJIPBDYGQHJQH-UHFFFAOYSA-N
• XLogP: -4.52
• TPSA: 278.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid (CID 18483178) is 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is CC(O)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is JTJIPBDYGQHJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N8O7S/c1-8(27)13(26-14(29)9(19)4-5-12(20)28)16(31)24-10(3-2-6-23-18(21)22)15(30)25-11(7-34)17(32)33/h8-11,13,27,34H,2-7,19H2,1H3,(H2,20,28)(H,24,31)(H,25,30)(H,26,29)(H,32,33)(H4,21,22,23).

What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 506.59 g/mol, XLogP of -4.52, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18483178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).