4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C22H29N5O7S — CID 18234667

About 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18234667) has the molecular formula C22H29N5O7S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18234667
• Molecular Formula: C22H29N5O7S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.18
• IUPAC Name: 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C22H29N5O7S/c1-11(23)19(30)25-15(6-7-18(28)29)20(31)27-17(10-35)21(32)26-16(22(33)34)8-12-9-24-14-5-3-2-4-13(12)14/h2-5,9,11,15-17,24,35H,6-8,10,23H2,1H3,(H,25,30)(H,26,32)(H,27,31)(H,28,29)(H,33,34)
• InChIKey: CGBNKQFIGFMTSZ-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 203.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 18234667) is 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

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

What is the InChIKey of 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is CGBNKQFIGFMTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O7S/c1-11(23)19(30)25-15(6-7-18(28)29)20(31)27-17(10-35)21(32)26-16(22(33)34)8-12-9-24-14-5-3-2-4-13(12)14/h2-5,9,11,15-17,24,35H,6-8,10,23H2,1H3,(H,25,30)(H,26,32)(H,27,31)(H,28,29)(H,33,34).

What are the key properties of 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 507.57 g/mol, XLogP of -0.61, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18234667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).