4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C17H31N7O7 — CID 18234574

About 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18234574) has the molecular formula C17H31N7O7 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18234574
• Molecular Formula: C17H31N7O7
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.23
• IUPAC Name: 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H31N7O7/c1-8(18)13(27)23-10(5-6-12(25)26)15(29)22-9(2)14(28)24-11(16(30)31)4-3-7-21-17(19)20/h8-11H,3-7,18H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31)(H4,19,20,21)
• InChIKey: OGRLDJSKZJOFFV-UHFFFAOYSA-N
• XLogP: -3.19
• TPSA: 252.32 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	445.48
LogP ≤ 5	-3.19
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-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18234574) is 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is OGRLDJSKZJOFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O7/c1-8(18)13(27)23-10(5-6-12(25)26)15(29)22-9(2)14(28)24-11(16(30)31)4-3-7-21-17(19)20/h8-11H,3-7,18H2,1-2H3,(H,22,29)(H,23,27)(H,24,28)(H,25,26)(H,30,31)(H4,19,20,21).

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

4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 445.48 g/mol, XLogP of -3.19, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18234574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).