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

C19H35N7O7 — CID 22705326

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

4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 22705326) has the molecular formula C19H35N7O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 22705326
• Molecular Formula: C19H35N7O7
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.26
• IUPAC Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H35N7O7/c1-10(2)8-11(20)16(30)24-9-14(27)25-12(5-6-15(28)29)17(31)26-13(18(32)33)4-3-7-23-19(21)22/h10-13H,3-9,20H2,1-2H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)(H,32,33)(H4,21,22,23)
• InChIKey: BMJSHLNLPOWONA-UHFFFAOYSA-N
• XLogP: -2.55
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	-2.55
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 4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 22705326) is 4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is BMJSHLNLPOWONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O7/c1-10(2)8-11(20)16(30)24-9-14(27)25-12(5-6-15(28)29)17(31)26-13(18(32)33)4-3-7-23-19(21)22/h10-13H,3-9,20H2,1-2H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)(H,32,33)(H4,21,22,23).

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

4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 473.53 g/mol, XLogP of -2.55, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22705326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).