4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C16H26N6O9S — CID 18263334

About 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18263334) has the molecular formula C16H26N6O9S and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18263334
• Molecular Formula: C16H26N6O9S
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.15
• IUPAC Name: 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CS)NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C16H26N6O9S/c17-6(1-2-12(25)26)13(27)20-7(3-10(18)23)14(28)22-9(5-32)15(29)21-8(16(30)31)4-11(19)24/h6-9,32H,1-5,17H2,(H2,18,23)(H2,19,24)(H,20,27)(H,21,29)(H,22,28)(H,25,26)(H,30,31)
• InChIKey: IKNFPJGEGKENIR-UHFFFAOYSA-N
• XLogP: -4.60
• TPSA: 274.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	-4.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18263334) is 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is NC(=O)CC(NC(=O)C(CS)NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IKNFPJGEGKENIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O9S/c17-6(1-2-12(25)26)13(27)20-7(3-10(18)23)14(28)22-9(5-32)15(29)21-8(16(30)31)4-11(19)24/h6-9,32H,1-5,17H2,(H2,18,23)(H2,19,24)(H,20,27)(H,21,29)(H,22,28)(H,25,26)(H,30,31).

What are the key properties of 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 478.48 g/mol, XLogP of -4.60, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18263334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).