1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C25H39N5O6 — CID 18309836

About 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18309836) has the molecular formula C25H39N5O6 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18309836
• Molecular Formula: C25H39N5O6
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.29
• IUPAC Name: 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C25H39N5O6/c1-15(2)21(24(34)30-13-5-7-20(30)25(35)36)29-23(33)19(14-16-8-10-17(31)11-9-16)28-22(32)18(27)6-3-4-12-26/h8-11,15,18-21,31H,3-7,12-14,26-27H2,1-2H3,(H,28,32)(H,29,33)(H,35,36)
• InChIKey: JWYHWBPZLXHQTI-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 18309836) is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is JWYHWBPZLXHQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O6/c1-15(2)21(24(34)30-13-5-7-20(30)25(35)36)29-23(33)19(14-16-8-10-17(31)11-9-16)28-22(32)18(27)6-3-4-12-26/h8-11,15,18-21,31H,3-7,12-14,26-27H2,1-2H3,(H,28,32)(H,29,33)(H,35,36).

What are the key properties of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 505.62 g/mol, XLogP of 0.09, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18309836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).