4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H28N6O8S — CID 18265951

About 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18265951) has the molecular formula C18H28N6O8S and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18265951
• Molecular Formula: C18H28N6O8S
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.17
• IUPAC Name: 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C18H28N6O8S/c1-8(25)14(17(30)23-12(6-33)18(31)32)24-16(29)11(4-9-5-20-7-21-9)22-15(28)10(19)2-3-13(26)27/h5,7-8,10-12,14,25,33H,2-4,6,19H2,1H3,(H,20,21)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)
• InChIKey: KSAFHXSKNPKXRB-UHFFFAOYSA-N
• XLogP: -3.01
• TPSA: 236.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	-3.01
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-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18265951) is 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CCC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KSAFHXSKNPKXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O8S/c1-8(25)14(17(30)23-12(6-33)18(31)32)24-16(29)11(4-9-5-20-7-21-9)22-15(28)10(19)2-3-13(26)27/h5,7-8,10-12,14,25,33H,2-4,6,19H2,1H3,(H,20,21)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32).

What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 488.52 g/mol, XLogP of -3.01, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).