2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C21H28N6O6S2 — CID 18256140

About 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18256140) has the molecular formula C21H28N6O6S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18256140
• Molecular Formula: C21H28N6O6S2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NC(=O)CC(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H28N6O6S2/c22-12(8-34)18(29)27-16(9-35)20(31)25-14(6-17(23)28)19(30)26-15(21(32)33)5-10-7-24-13-4-2-1-3-11(10)13/h1-4,7,12,14-16,24,34-35H,5-6,8-9,22H2,(H2,23,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)
• InChIKey: NEVKBGODLJSUCS-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 209.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	-1.69
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 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18256140) is 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NC(=O)CC(NC(=O)C(CS)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is NEVKBGODLJSUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O6S2/c22-12(8-34)18(29)27-16(9-35)20(31)25-14(6-17(23)28)19(30)26-15(21(32)33)5-10-7-24-13-4-2-1-3-11(10)13/h1-4,7,12,14-16,24,34-35H,5-6,8-9,22H2,(H2,23,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33).

What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 524.63 g/mol, XLogP of -1.69, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18256140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).