5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

C18H32N8O8 — CID 18242547

About 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18242547) has the molecular formula C18H32N8O8 and a molecular weight of 488.50 g/mol. Its IUPAC name is 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18242547
• Molecular Formula: C18H32N8O8
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.23
• IUPAC Name: 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H32N8O8/c1-8(17(33)34)24-16(32)11(7-12(20)27)26-15(31)10(4-5-13(28)29)25-14(30)9(19)3-2-6-23-18(21)22/h8-11H,2-7,19H2,1H3,(H2,20,27)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)(H4,21,22,23)
• InChIKey: CZGMVFKHBNSLCY-UHFFFAOYSA-N
• XLogP: -4.33
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (CID 18242547) is 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is CZGMVFKHBNSLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N8O8/c1-8(17(33)34)24-16(32)11(7-12(20)27)26-15(31)10(4-5-13(28)29)25-14(30)9(19)3-2-6-23-18(21)22/h8-11H,2-7,19H2,1H3,(H2,20,27)(H,24,32)(H,25,30)(H,26,31)(H,28,29)(H,33,34)(H4,21,22,23).

What are the key properties of 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 488.50 g/mol, XLogP of -4.33, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-1-(1-carboxyethylamino)-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18242547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).