4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C23H35N5O8 — CID 22698014

About 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22698014) has the molecular formula C23H35N5O8 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22698014
• Molecular Formula: C23H35N5O8
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.25
• IUPAC Name: 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C23H35N5O8/c24-11-5-4-8-16(21(33)28-18(13-29)23(35)36)26-22(34)17(12-14-6-2-1-3-7-14)27-20(32)15(25)9-10-19(30)31/h1-3,6-7,15-18,29H,4-5,8-13,24-25H2,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36)
• InChIKey: LHXZCPVBQHHJNJ-UHFFFAOYSA-N
• XLogP: -1.92
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	-1.92
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 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 22698014) is 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LHXZCPVBQHHJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O8/c24-11-5-4-8-16(21(33)28-18(13-29)23(35)36)26-22(34)17(12-14-6-2-1-3-7-14)27-20(32)15(25)9-10-19(30)31/h1-3,6-7,15-18,29H,4-5,8-13,24-25H2,(H,26,34)(H,27,32)(H,28,33)(H,30,31)(H,35,36).

What are the key properties of 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 509.56 g/mol, XLogP of -1.92, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[6-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22698014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).