6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

C25H39N7O7 — CID 18482086

About 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid

6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 18482086) has the molecular formula C25H39N7O7 and a molecular weight of 549.63 g/mol. Its IUPAC name is 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• PubChem CID: 18482086
• Molecular Formula: C25H39N7O7
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.29
• IUPAC Name: 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C25H39N7O7/c26-13-5-4-8-18(25(38)39)31-23(36)17(10-12-21(29)34)30-24(37)19(14-15-6-2-1-3-7-15)32-22(35)16(27)9-11-20(28)33/h1-3,6-7,16-19H,4-5,8-14,26-27H2,(H2,28,33)(H2,29,34)(H,30,37)(H,31,36)(H,32,35)(H,38,39)
• InChIKey: IBOIYFNZCWKIEO-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 262.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	8
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 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (CID 18482086) is 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

The InChIKey is IBOIYFNZCWKIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7O7/c26-13-5-4-8-18(25(38)39)31-23(36)17(10-12-21(29)34)30-24(37)19(14-15-6-2-1-3-7-15)32-22(35)16(27)9-11-20(28)33/h1-3,6-7,16-19H,4-5,8-14,26-27H2,(H2,28,33)(H2,29,34)(H,30,37)(H,31,36)(H,32,35)(H,38,39).

What are the key properties of 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid?

6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid has a molecular weight of 549.63 g/mol, XLogP of -2.24, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18482086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).