5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C25H38N6O8 — CID 18484160

About 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18484160) has the molecular formula C25H38N6O8 and a molecular weight of 550.61 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18484160
• Molecular Formula: C25H38N6O8
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.28
• IUPAC Name: 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C25H38N6O8/c1-13(2)11-18(23(36)29-17(25(38)39)8-10-21(28)34)31-24(37)19(12-14-3-5-15(32)6-4-14)30-22(35)16(26)7-9-20(27)33/h3-6,13,16-19,32H,7-12,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,29,36)(H,30,35)(H,31,37)(H,38,39)
• InChIKey: IZOWYBSLKDBPDR-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18484160) is 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is IZOWYBSLKDBPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O8/c1-13(2)11-18(23(36)29-17(25(38)39)8-10-21(28)34)31-24(37)19(12-14-3-5-15(32)6-4-14)30-22(35)16(26)7-9-20(27)33/h3-6,13,16-19,32H,7-12,26H2,1-2H3,(H2,27,33)(H2,28,34)(H,29,36)(H,30,35)(H,31,37)(H,38,39).

What are the key properties of 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 550.61 g/mol, XLogP of -1.62, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18484160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).