5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C18H33N9O7 — CID 18233022

About 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18233022) has the molecular formula C18H33N9O7 and a molecular weight of 487.52 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18233022
• Molecular Formula: C18H33N9O7
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.25
• IUPAC Name: 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C18H33N9O7/c1-8(19)14(30)25-9(3-2-6-24-18(22)23)15(31)27-11(7-13(21)29)16(32)26-10(17(33)34)4-5-12(20)28/h8-11H,2-7,19H2,1H3,(H2,20,28)(H2,21,29)(H,25,30)(H,26,32)(H,27,31)(H,33,34)(H4,22,23,24)
• InChIKey: IJXIRHSAGOTKFI-UHFFFAOYSA-N
• XLogP: -4.93
• TPSA: 301.20 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	487.52
LogP ≤ 5	-4.93
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-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 18233022) is 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is IJXIRHSAGOTKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N9O7/c1-8(19)14(30)25-9(3-2-6-24-18(22)23)15(31)27-11(7-13(21)29)16(32)26-10(17(33)34)4-5-12(20)28/h8-11H,2-7,19H2,1H3,(H2,20,28)(H2,21,29)(H,25,30)(H,26,32)(H,27,31)(H,33,34)(H4,22,23,24).

What are the key properties of 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 487.52 g/mol, XLogP of -4.93, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18233022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).