5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C27H34N6O8 — CID 19955218

About 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 19955218) has the molecular formula C27H34N6O8 and a molecular weight of 570.60 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19955218
• Molecular Formula: C27H34N6O8
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.24
• IUPAC Name: 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C27H34N6O8/c28-18(12-16-6-8-17(34)9-7-16)24(37)32-20(13-15-4-2-1-3-5-15)25(38)33-21(14-23(30)36)26(39)31-19(27(40)41)10-11-22(29)35/h1-9,18-21,34H,10-14,28H2,(H2,29,35)(H2,30,36)(H,31,39)(H,32,37)(H,33,38)(H,40,41)
• InChIKey: SGFVBVUEMHYMEW-UHFFFAOYSA-N
• XLogP: -1.82
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 19955218) is 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is SGFVBVUEMHYMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O8/c28-18(12-16-6-8-17(34)9-7-16)24(37)32-20(13-15-4-2-1-3-5-15)25(38)33-21(14-23(30)36)26(39)31-19(27(40)41)10-11-22(29)35/h1-9,18-21,34H,10-14,28H2,(H2,29,35)(H2,30,36)(H,31,39)(H,32,37)(H,33,38)(H,40,41).

What are the key properties of 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 570.60 g/mol, XLogP of -1.82, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19955218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).