2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C18H35N7O6 — CID 22650640

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 22650640) has the molecular formula C18H35N7O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 22650640
• Molecular Formula: C18H35N7O6
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.26
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)O
• InChI: InChI=1S/C18H35N7O6/c1-9(2)7-12(17(30)31)24-13(27)8-23-16(29)14(10(3)26)25-15(28)11(19)5-4-6-22-18(20)21/h9-12,14,26H,4-8,19H2,1-3H3,(H,23,29)(H,24,27)(H,25,28)(H,30,31)(H4,20,21,22)
• InChIKey: QDWPNQQSGZTUOL-UHFFFAOYSA-N
• XLogP: -3.04
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 22650640) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is QDWPNQQSGZTUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O6/c1-9(2)7-12(17(30)31)24-13(27)8-23-16(29)14(10(3)26)25-15(28)11(19)5-4-6-22-18(20)21/h9-12,14,26H,4-8,19H2,1-3H3,(H,23,29)(H,24,27)(H,25,28)(H,30,31)(H4,20,21,22).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 445.52 g/mol, XLogP of -3.04, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22650640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).