1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

C26H42N8O6 — CID 18309476

About 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18309476) has the molecular formula C26H42N8O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18309476
• Molecular Formula: C26H42N8O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.32
• IUPAC Name: 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C26H42N8O6/c27-12-2-1-5-18(28)22(36)33-20(15-16-8-10-17(35)11-9-16)23(37)32-19(6-3-13-31-26(29)30)24(38)34-14-4-7-21(34)25(39)40/h8-11,18-21,35H,1-7,12-15,27-28H2,(H,32,37)(H,33,36)(H,39,40)(H4,29,30,31)
• InChIKey: NHFFAZFNINDGLL-UHFFFAOYSA-N
• XLogP: -1.51
• TPSA: 252.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid (CID 18309476) is 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is NHFFAZFNINDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N8O6/c27-12-2-1-5-18(28)22(36)33-20(15-16-8-10-17(35)11-9-16)23(37)32-19(6-3-13-31-26(29)30)24(38)34-14-4-7-21(34)25(39)40/h8-11,18-21,35H,1-7,12-15,27-28H2,(H,32,37)(H,33,36)(H,39,40)(H4,29,30,31).

What are the key properties of 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 562.67 g/mol, XLogP of -1.51, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18309476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).