2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C26H38N8O7 — CID 18481333

About 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18481333) has the molecular formula C26H38N8O7 and a molecular weight of 574.64 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18481333
• Molecular Formula: C26H38N8O7
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.29
• IUPAC Name: 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C26H38N8O7/c27-10-2-1-3-19(32-23(37)18(28)8-9-22(29)36)24(38)33-20(12-16-13-30-14-31-16)25(39)34-21(26(40)41)11-15-4-6-17(35)7-5-15/h4-7,13-14,18-21,35H,1-3,8-12,27-28H2,(H2,29,36)(H,30,31)(H,32,37)(H,33,38)(H,34,39)(H,40,41)
• InChIKey: BVKBPKTUUDQBBA-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 268.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18481333) is 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is BVKBPKTUUDQBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O7/c27-10-2-1-3-19(32-23(37)18(28)8-9-22(29)36)24(38)33-20(12-16-13-30-14-31-16)25(39)34-21(26(40)41)11-15-4-6-17(35)7-5-15/h4-7,13-14,18-21,35H,1-3,8-12,27-28H2,(H2,29,36)(H,30,31)(H,32,37)(H,33,38)(H,34,39)(H,40,41).

What are the key properties of 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 574.64 g/mol, XLogP of -1.84, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18481333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).