2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C24H37N7O7 — CID 18304740

About 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18304740) has the molecular formula C24H37N7O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18304740
• Molecular Formula: C24H37N7O7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.28
• IUPAC Name: 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H37N7O7/c25-11-5-4-8-15(26)21(34)29-16(9-10-19(27)32)22(35)30-17(13-20(28)33)23(36)31-18(24(37)38)12-14-6-2-1-3-7-14/h1-3,6-7,15-18H,4-5,8-13,25-26H2,(H2,27,32)(H2,28,33)(H,29,34)(H,30,35)(H,31,36)(H,37,38)
• InChIKey: VDNYZDNPNOWWIN-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 262.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 18304740) is 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is NCCCCC(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is VDNYZDNPNOWWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O7/c25-11-5-4-8-15(26)21(34)29-16(9-10-19(27)32)22(35)30-17(13-20(28)33)23(36)31-18(24(37)38)12-14-6-2-1-3-7-14/h1-3,6-7,15-18H,4-5,8-13,25-26H2,(H2,27,32)(H2,28,33)(H,29,34)(H,30,35)(H,31,36)(H,37,38).

What are the key properties of 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 535.60 g/mol, XLogP of -2.63, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18304740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).