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

C23H35N5O7 — CID 22697245

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

4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697245) has the molecular formula C23H35N5O7 and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22697245
• Molecular Formula: C23H35N5O7
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.25
• IUPAC Name: 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H35N5O7/c1-14(23(34)35)26-22(33)18(13-15-7-3-2-4-8-15)28-21(32)17(9-5-6-12-24)27-20(31)16(25)10-11-19(29)30/h2-4,7-8,14,16-18H,5-6,9-13,24-25H2,1H3,(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35)
• InChIKey: GATBQPFLHGFCRT-UHFFFAOYSA-N
• XLogP: -0.89
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 22697245) is 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is GATBQPFLHGFCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O7/c1-14(23(34)35)26-22(33)18(13-15-7-3-2-4-8-15)28-21(32)17(9-5-6-12-24)27-20(31)16(25)10-11-19(29)30/h2-4,7-8,14,16-18H,5-6,9-13,24-25H2,1H3,(H,26,33)(H,27,31)(H,28,32)(H,29,30)(H,34,35).

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

4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 493.56 g/mol, XLogP of -0.89, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).