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

C22H31N5O7S — CID 18261802

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

1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18261802) has the molecular formula C22H31N5O7S and a molecular weight of 509.59 g/mol. Its IUPAC name is 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18261802
• Molecular Formula: C22H31N5O7S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.19
• IUPAC Name: 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C22H31N5O7S/c23-14(11-35)19(30)26-16(10-12-3-5-13(28)6-4-12)20(31)25-15(7-8-18(24)29)21(32)27-9-1-2-17(27)22(33)34/h3-6,14-17,28,35H,1-2,7-11,23H2,(H2,24,29)(H,25,31)(H,26,30)(H,33,34)
• InChIKey: SZSNZHPICBUDHD-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 205.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	-1.50
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-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 18261802) is 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CS)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is SZSNZHPICBUDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O7S/c23-14(11-35)19(30)26-16(10-12-3-5-13(28)6-4-12)20(31)25-15(7-8-18(24)29)21(32)27-9-1-2-17(27)22(33)34/h3-6,14-17,28,35H,1-2,7-11,23H2,(H2,24,29)(H,25,31)(H,26,30)(H,33,34).

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

1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 509.59 g/mol, XLogP of -1.50, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18261802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).