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

C23H35N5O6 — CID 18302694

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

1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18302694) has the molecular formula C23H35N5O6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18302694
• Molecular Formula: C23H35N5O6
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.26
• IUPAC Name: 1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(NC(=O)C(N)CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H35N5O6/c1-14(26-21(31)17(25)5-2-3-11-24)20(30)27-18(13-15-7-9-16(29)10-8-15)22(32)28-12-4-6-19(28)23(33)34/h7-10,14,17-19,29H,2-6,11-13,24-25H2,1H3,(H,26,31)(H,27,30)(H,33,34)
• InChIKey: QMKHDVACUBXUQH-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	-0.54
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)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18302694) is 1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is QMKHDVACUBXUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O6/c1-14(26-21(31)17(25)5-2-3-11-24)20(30)27-18(13-15-7-9-16(29)10-8-15)22(32)28-12-4-6-19(28)23(33)34/h7-10,14,17-19,29H,2-6,11-13,24-25H2,1H3,(H,26,31)(H,27,30)(H,33,34).

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

1-[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of -0.54, 12 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)propanoylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18302694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).