5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid

C18H31N5O8S2 — CID 18256613

About 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid

5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid (PubChem CID 18256613) has the molecular formula C18H31N5O8S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 18256613
• Molecular Formula: C18H31N5O8S2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.16
• IUPAC Name: 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C18H31N5O8S2/c1-33-7-6-12(18(30)31)23-17(29)10(2-4-13(20)24)22-16(28)11(3-5-14(25)26)21-15(27)9(19)8-32/h9-12,32H,2-8,19H2,1H3,(H2,20,24)(H,21,27)(H,22,28)(H,23,29)(H,25,26)(H,30,31)
• InChIKey: WFKMRKWMPQXZFL-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	8
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 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid (CID 18256613) is 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid?

The InChIKey is WFKMRKWMPQXZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8S2/c1-33-7-6-12(18(30)31)23-17(29)10(2-4-13(20)24)22-16(28)11(3-5-14(25)26)21-15(27)9(19)8-32/h9-12,32H,2-8,19H2,1H3,(H2,20,24)(H,21,27)(H,22,28)(H,23,29)(H,25,26)(H,30,31).

What are the key properties of 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid?

5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid has a molecular weight of 509.61 g/mol, XLogP of -2.33, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18256613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).