4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C28H37N5O7 — CID 18301793

About 4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18301793) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18301793
• Molecular Formula: C28H37N5O7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.27
• IUPAC Name: 4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C28H37N5O7/c1-16(2)12-20(29)25(36)31-21(14-18-8-10-19(34)11-9-18)26(37)32-22(13-17-6-4-3-5-7-17)27(38)33-23(28(39)40)15-24(30)35/h3-11,16,20-23,34H,12-15,29H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)(H,39,40)
• InChIKey: CFJPZZASYMSNCK-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 18301793) is 4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

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

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

What is the InChIKey of 4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is CFJPZZASYMSNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-16(2)12-20(29)25(36)31-21(14-18-8-10-19(34)11-9-18)26(37)32-22(13-17-6-4-3-5-7-17)27(38)33-23(28(39)40)15-24(30)35/h3-11,16,20-23,34H,12-15,29H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38)(H,39,40).

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

4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 555.63 g/mol, XLogP of -0.03, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18301793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).