4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C25H37N5O7 — CID 22698409

About 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 22698409) has the molecular formula C25H37N5O7 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 22698409
• Molecular Formula: C25H37N5O7
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.27
• IUPAC Name: 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H37N5O7/c26-13-5-4-9-18(22(33)29-19(25(36)37)15-16-7-2-1-3-8-16)28-23(34)20-10-6-14-30(20)24(35)17(27)11-12-21(31)32/h1-3,7-8,17-20H,4-6,9-15,26-27H2,(H,28,34)(H,29,33)(H,31,32)(H,36,37)
• InChIKey: TZICVGVDIPNAPO-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	6
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-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 22698409) is 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is TZICVGVDIPNAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O7/c26-13-5-4-9-18(22(33)29-19(25(36)37)15-16-7-2-1-3-8-16)28-23(34)20-10-6-14-30(20)24(35)17(27)11-12-21(31)32/h1-3,7-8,17-20H,4-6,9-15,26-27H2,(H,28,34)(H,29,33)(H,31,32)(H,36,37).

What are the key properties of 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 519.60 g/mol, XLogP of -0.40, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[2-[[6-amino-1-[(1-carboxy-2-phenylethyl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 22698409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).