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

C25H39N5O7 — CID 22701862

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

4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 22701862) has the molecular formula C25H39N5O7 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22701862
• Molecular Formula: C25H39N5O7
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C25H39N5O7/c1-5-14(4)21(27)24(35)29-18(11-15-6-8-16(31)9-7-15)23(34)28-17(10-13(2)3)22(33)30-19(25(36)37)12-20(26)32/h6-9,13-14,17-19,21,31H,5,10-12,27H2,1-4H3,(H2,26,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37)
• InChIKey: GNESRSZMMQJCCI-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	-0.23
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-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 22701862) is 4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is GNESRSZMMQJCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O7/c1-5-14(4)21(27)24(35)29-18(11-15-6-8-16(31)9-7-15)23(34)28-17(10-13(2)3)22(33)30-19(25(36)37)12-20(26)32/h6-9,13-14,17-19,21,31H,5,10-12,27H2,1-4H3,(H2,26,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37).

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

4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 521.62 g/mol, XLogP of -0.23, 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-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22701862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).