5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

C24H32N6O8S — CID 18478482

About 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid

5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18478482) has the molecular formula C24H32N6O8S and a molecular weight of 564.62 g/mol. Its IUPAC name is 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18478482
• Molecular Formula: C24H32N6O8S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.20
• IUPAC Name: 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C24H32N6O8S/c25-14(5-7-19(26)31)21(34)30-18(11-39)23(36)28-16(6-8-20(32)33)22(35)29-17(24(37)38)9-12-10-27-15-4-2-1-3-13(12)15/h1-4,10,14,16-18,27,39H,5-9,11,25H2,(H2,26,31)(H,28,36)(H,29,35)(H,30,34)(H,32,33)(H,37,38)
• InChIKey: QETYEXMTIXIPPM-UHFFFAOYSA-N
• XLogP: -1.36
• TPSA: 246.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 18478482) is 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is QETYEXMTIXIPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O8S/c25-14(5-7-19(26)31)21(34)30-18(11-39)23(36)28-16(6-8-20(32)33)22(35)29-17(24(37)38)9-12-10-27-15-4-2-1-3-13(12)15/h1-4,10,14,16-18,27,39H,5-9,11,25H2,(H2,26,31)(H,28,36)(H,29,35)(H,30,34)(H,32,33)(H,37,38).

What are the key properties of 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 564.62 g/mol, XLogP of -1.36, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18478482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).