2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C31H43N5O7 — CID 71330057

About 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 71330057) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 71330057
• Molecular Formula: C31H43N5O7
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.32
• IUPAC Name: 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(NC(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C31H43N5O7/c1-18(2)14-25(31(42)43)35-29(40)24(16-20-8-6-5-7-9-20)34-26(38)17-33-30(41)27(19(3)4)36-28(39)23(32)15-21-10-12-22(37)13-11-21/h5-13,18-19,23-25,27,37H,14-17,32H2,1-4H3,(H,33,41)(H,34,38)(H,35,40)(H,36,39)(H,42,43)
• InChIKey: VOAZHXYTWNSHOE-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 71330057) is 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

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

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

What is the InChIKey of 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is VOAZHXYTWNSHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O7/c1-18(2)14-25(31(42)43)35-29(40)24(16-20-8-6-5-7-9-20)34-26(38)17-33-30(41)27(19(3)4)36-28(39)23(32)15-21-10-12-22(37)13-11-21/h5-13,18-19,23-25,27,37H,14-17,32H2,1-4H3,(H,33,41)(H,34,38)(H,35,40)(H,36,39)(H,42,43).

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

2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 597.71 g/mol, XLogP of 0.86, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 71330057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).