1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

C23H45N9O5 — CID 18302943

About 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid

1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18302943) has the molecular formula C23H45N9O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18302943
• Molecular Formula: C23H45N9O5
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.35
• IUPAC Name: 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H45N9O5/c24-11-3-1-7-15(26)19(33)30-16(9-5-13-29-23(27)28)20(34)31-17(8-2-4-12-25)21(35)32-14-6-10-18(32)22(36)37/h15-18H,1-14,24-26H2,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29)
• InChIKey: SYISUGQMZXWCPM-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 258.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	-2.33
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-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18302943) is 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is SYISUGQMZXWCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N9O5/c24-11-3-1-7-15(26)19(33)30-16(9-5-13-29-23(27)28)20(34)31-17(8-2-4-12-25)21(35)32-14-6-10-18(32)22(36)37/h15-18H,1-14,24-26H2,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29).

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

1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 527.67 g/mol, XLogP of -2.33, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18302943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).