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

C19H33N5O7 — CID 22698396

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

4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 22698396) has the molecular formula C19H33N5O7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 22698396
• Molecular Formula: C19H33N5O7
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.24
• IUPAC Name: 4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H33N5O7/c1-11(19(30)31)22-16(27)13(5-2-3-9-20)23-17(28)14-6-4-10-24(14)18(29)12(21)7-8-15(25)26/h11-14H,2-10,20-21H2,1H3,(H,22,27)(H,23,28)(H,25,26)(H,30,31)
• InChIKey: LPMXIEPWDDIWNI-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	-1.63
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-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 22698396) is 4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-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-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

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

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

The InChIKey is LPMXIEPWDDIWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O7/c1-11(19(30)31)22-16(27)13(5-2-3-9-20)23-17(28)14-6-4-10-24(14)18(29)12(21)7-8-15(25)26/h11-14H,2-10,20-21H2,1H3,(H,22,27)(H,23,28)(H,25,26)(H,30,31).

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

4-amino-5-[2-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 443.50 g/mol, XLogP of -1.63, 13 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-carboxyethylamino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 22698396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).