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

C23H35N5O7 — CID 18308619

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

1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18308619) has the molecular formula C23H35N5O7 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18308619
• Molecular Formula: C23H35N5O7
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.25
• IUPAC Name: 1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H35N5O7/c24-10-2-1-4-16(25)20(31)27-18(13-29)21(32)26-17(12-14-6-8-15(30)9-7-14)22(33)28-11-3-5-19(28)23(34)35/h6-9,16-19,29-30H,1-5,10-13,24-25H2,(H,26,32)(H,27,31)(H,34,35)
• InChIKey: LKBOBMDGSOJING-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 208.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18308619) is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is LKBOBMDGSOJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O7/c24-10-2-1-4-16(25)20(31)27-18(13-29)21(32)26-17(12-14-6-8-15(30)9-7-14)22(33)28-11-3-5-19(28)23(34)35/h6-9,16-19,29-30H,1-5,10-13,24-25H2,(H,26,32)(H,27,31)(H,34,35).

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

1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 493.56 g/mol, XLogP of -1.57, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18308619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).