2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

C22H27N7O5S — CID 19945006

About 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 19945006) has the molecular formula C22H27N7O5S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 19945006
• Molecular Formula: C22H27N7O5S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C22H27N7O5S/c23-15(5-12-7-25-16-4-2-1-3-14(12)16)20(31)26-9-19(30)28-17(6-13-8-24-11-27-13)21(32)29-18(10-35)22(33)34/h1-4,7-8,11,15,17-18,25,35H,5-6,9-10,23H2,(H,24,27)(H,26,31)(H,28,30)(H,29,32)(H,33,34)
• InChIKey: JBHKCEPVDNOUBQ-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 195.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	-0.90
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 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 19945006) is 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is JBHKCEPVDNOUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5S/c23-15(5-12-7-25-16-4-2-1-3-14(12)16)20(31)26-9-19(30)28-17(6-13-8-24-11-27-13)21(32)29-18(10-35)22(33)34/h1-4,7-8,11,15,17-18,25,35H,5-6,9-10,23H2,(H,24,27)(H,26,31)(H,28,30)(H,29,32)(H,33,34).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 501.57 g/mol, XLogP of -0.90, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19945006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).