2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid

C29H37N5O7 — CID 6438539

About 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid

2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid (PubChem CID 6438539) has the molecular formula C29H37N5O7 and a molecular weight of 567.64 g/mol. Its IUPAC name is 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid
• PubChem CID: 6438539
• Molecular Formula: C29H37N5O7
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.27
• IUPAC Name: 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)/C(=C\c1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C29H37N5O7/c1-4-17(2)25(29(40)41)34-28(39)23(15-19-8-6-5-7-9-19)33-24(36)16-31-26(37)18(3)32-27(38)22(30)14-20-10-12-21(35)13-11-20/h5-13,15,17-18,22,25,35H,4,14,16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/b23-15+
• InChIKey: XVSZJDCTYJNUKL-HZHRSRAPSA-N
• XLogP: 0.66
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid (CID 6438539) is 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)/C(=C\c1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid?

The InChIKey is XVSZJDCTYJNUKL-HZHRSRAPSA-N. The full InChI is InChI=1S/C29H37N5O7/c1-4-17(2)25(29(40)41)34-28(39)23(15-19-8-6-5-7-9-19)33-24(36)16-31-26(37)18(3)32-27(38)22(30)14-20-10-12-21(35)13-11-20/h5-13,15,17-18,22,25,35H,4,14,16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/b23-15+.

What are the key properties of 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid?

2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid has a molecular weight of 567.64 g/mol, XLogP of 0.66, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 6438539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).