2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C22H32N6O5S — CID 18257512

About 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18257512) has the molecular formula C22H32N6O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18257512
• Molecular Formula: C22H32N6O5S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.22
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: NCCCCC(NC(=O)CNC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C22H32N6O5S/c23-8-4-3-7-17(27-19(29)11-26-20(30)15(24)12-34)21(31)28-18(22(32)33)9-13-10-25-16-6-2-1-5-14(13)16/h1-2,5-6,10,15,17-18,25,34H,3-4,7-9,11-12,23-24H2,(H,26,30)(H,27,29)(H,28,31)(H,32,33)
• InChIKey: IPWGHHABGXOKLE-UHFFFAOYSA-N
• XLogP: -0.73
• TPSA: 192.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	-0.73
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-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18257512) is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is NCCCCC(NC(=O)CNC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is IPWGHHABGXOKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5S/c23-8-4-3-7-17(27-19(29)11-26-20(30)15(24)12-34)21(31)28-18(22(32)33)9-13-10-25-16-6-2-1-5-14(13)16/h1-2,5-6,10,15,17-18,25,34H,3-4,7-9,11-12,23-24H2,(H,26,30)(H,27,29)(H,28,31)(H,32,33).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 492.60 g/mol, XLogP of -0.73, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18257512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).