1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C25H31N7O5S — CID 18499500

About 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18499500) has the molecular formula C25H31N7O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18499500
• Molecular Formula: C25H31N7O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.21
• IUPAC Name: 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C25H31N7O5S/c26-17(9-15-11-27-13-29-15)22(33)30-19(8-14-10-28-18-5-2-1-4-16(14)18)23(34)31-20(12-38)24(35)32-7-3-6-21(32)25(36)37/h1-2,4-5,10-11,13,17,19-21,28,38H,3,6-9,12,26H2,(H,27,29)(H,30,33)(H,31,34)(H,36,37)
• InChIKey: YXIUYWQOGXZUFP-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 186.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	7
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 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18499500) is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is YXIUYWQOGXZUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5S/c26-17(9-15-11-27-13-29-15)22(33)30-19(8-14-10-28-18-5-2-1-4-16(14)18)23(34)31-20(12-38)24(35)32-7-3-6-21(32)25(36)37/h1-2,4-5,10-11,13,17,19-21,28,38H,3,6-9,12,26H2,(H,27,29)(H,30,33)(H,31,34)(H,36,37).

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

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 541.63 g/mol, XLogP of -0.02, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18499500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).