1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C23H30N6O6S — CID 19953278

About 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19953278) has the molecular formula C23H30N6O6S and a molecular weight of 518.60 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19953278
• Molecular Formula: C23H30N6O6S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H30N6O6S/c24-16(8-13-3-5-15(30)6-4-13)20(31)27-17(9-14-10-25-12-26-14)21(32)28-18(11-36)22(33)29-7-1-2-19(29)23(34)35/h3-6,10,12,16-19,30,36H,1-2,7-9,11,24H2,(H,25,26)(H,27,31)(H,28,32)(H,34,35)
• InChIKey: IEFXMJWCGHOCTD-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 190.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	7
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 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 19953278) is 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IEFXMJWCGHOCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O6S/c24-16(8-13-3-5-15(30)6-4-13)20(31)27-17(9-14-10-25-12-26-14)21(32)28-18(11-36)22(33)29-7-1-2-19(29)23(34)35/h3-6,10,12,16-19,30,36H,1-2,7-9,11,24H2,(H,25,26)(H,27,31)(H,28,32)(H,34,35).

What are the key properties of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 518.60 g/mol, XLogP of -0.80, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19953278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).