4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C18H33N7O7 — CID 18492334

About 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 18492334) has the molecular formula C18H33N7O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• PubChem CID: 18492334
• Molecular Formula: C18H33N7O7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.24
• IUPAC Name: 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H33N7O7/c1-9(2)14(25-12(26)8-19)16(30)23-10(5-6-13(27)28)15(29)24-11(17(31)32)4-3-7-22-18(20)21/h9-11,14H,3-8,19H2,1-2H3,(H,23,30)(H,24,29)(H,25,26)(H,27,28)(H,31,32)(H4,20,21,22)
• InChIKey: AYNCVRWUMWXKML-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	-2.94
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-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 18492334) is 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

The InChIKey is AYNCVRWUMWXKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O7/c1-9(2)14(25-12(26)8-19)16(30)23-10(5-6-13(27)28)15(29)24-11(17(31)32)4-3-7-22-18(20)21/h9-11,14H,3-8,19H2,1-2H3,(H,23,30)(H,24,29)(H,25,26)(H,27,28)(H,31,32)(H4,20,21,22).

What are the key properties of 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?

4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 459.50 g/mol, XLogP of -2.94, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18492334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).