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

C23H30N6O8S — CID 22653792

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

5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 22653792) has the molecular formula C23H30N6O8S and a molecular weight of 550.59 g/mol. Its IUPAC name is 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22653792
• Molecular Formula: C23H30N6O8S
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.18
• IUPAC Name: 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C23H30N6O8S/c24-13(8-18(25)30)20(33)29-17(10-38)22(35)27-15(5-6-19(31)32)21(34)28-16(23(36)37)7-11-9-26-14-4-2-1-3-12(11)14/h1-4,9,13,15-17,26,38H,5-8,10,24H2,(H2,25,30)(H,27,35)(H,28,34)(H,29,33)(H,31,32)(H,36,37)
• InChIKey: QHFIQTQQRIXRDS-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 246.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	-1.75
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-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid (CID 22653792) is 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)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-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is NC(=O)CC(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-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is QHFIQTQQRIXRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O8S/c24-13(8-18(25)30)20(33)29-17(10-38)22(35)27-15(5-6-19(31)32)21(34)28-16(23(36)37)7-11-9-26-14-4-2-1-3-12(11)14/h1-4,9,13,15-17,26,38H,5-8,10,24H2,(H2,25,30)(H,27,35)(H,28,34)(H,29,33)(H,31,32)(H,36,37).

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

5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 550.59 g/mol, XLogP of -1.75, 15 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-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22653792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).