2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

C23H34N6O5S — CID 18237282

About 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18237282) has the molecular formula C23H34N6O5S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18237282
• Molecular Formula: C23H34N6O5S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.23
• IUPAC Name: 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C23H34N6O5S/c1-13(25)20(30)27-17(8-4-5-9-24)21(31)28-18(22(32)29-19(12-35)23(33)34)10-14-11-26-16-7-3-2-6-15(14)16/h2-3,6-7,11,13,17-19,26,35H,4-5,8-10,12,24-25H2,1H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)
• InChIKey: UOBYJASAYGGMMT-UHFFFAOYSA-N
• XLogP: -0.34
• TPSA: 192.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 18237282) is 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is CC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is UOBYJASAYGGMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O5S/c1-13(25)20(30)27-17(8-4-5-9-24)21(31)28-18(22(32)29-19(12-35)23(33)34)10-14-11-26-16-7-3-2-6-15(14)16/h2-3,6-7,11,13,17-19,26,35H,4-5,8-10,12,24-25H2,1H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34).

What are the key properties of 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 506.63 g/mol, XLogP of -0.34, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18237282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).