5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen

C18H38N8O6 — CID 158215657

About 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen

5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen (PubChem CID 158215657) has the molecular formula C18H38N8O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen
• PubChem CID: 158215657
• Molecular Formula: C18H38N8O6
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.29
• IUPAC Name: 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen
• SMILES: CC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.[H][H].[H][H]
• InChI: InChI=1S/C18H34N8O6.2H2/c1-10(4-2-8-23-17(19)20)14(29)25-11(6-7-13(27)28)15(30)26-12(16(31)32)5-3-9-24-18(21)22;;/h10-12H,2-9H2,1H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)(H4,19,20,23)(H4,21,22,24);2*1H
• InChIKey: GCPNPMRRSZYUSC-UHFFFAOYSA-N
• XLogP: -1.86
• TPSA: 261.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	8
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 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen?

The IUPAC name of 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen (CID 158215657) is 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen.

What is the SMILES notation for 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen?

The canonical SMILES for 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen is CC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.[H][H].[H][H].

What is the InChIKey of 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen?

The InChIKey is GCPNPMRRSZYUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N8O6.2H2/c1-10(4-2-8-23-17(19)20)14(29)25-11(6-7-13(27)28)15(30)26-12(16(31)32)5-3-9-24-18(21)22;;/h10-12H,2-9H2,1H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)(H4,19,20,23)(H4,21,22,24);2*1H.

What are the key properties of 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen?

5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen has a molecular weight of 462.55 g/mol, XLogP of -1.86, 16 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen is sourced from PubChem (CID 158215657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).