5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

C20H35N5O8 — CID 18304585

About 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (PubChem CID 18304585) has the molecular formula C20H35N5O8 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• PubChem CID: 18304585
• Molecular Formula: C20H35N5O8
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.25
• IUPAC Name: 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C20H35N5O8/c1-11(26)16(20(32)33)24-18(30)14-6-4-10-25(14)19(31)13(7-8-15(27)28)23-17(29)12(22)5-2-3-9-21/h11-14,16,26H,2-10,21-22H2,1H3,(H,23,29)(H,24,30)(H,27,28)(H,32,33)
• InChIKey: FWISAMGITOMBKP-UHFFFAOYSA-N
• XLogP: -2.27
• TPSA: 225.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	7
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 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (CID 18304585) is 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

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

What is the InChIKey of 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The InChIKey is FWISAMGITOMBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O8/c1-11(26)16(20(32)33)24-18(30)14-6-4-10-25(14)19(31)13(7-8-15(27)28)23-17(29)12(22)5-2-3-9-21/h11-14,16,26H,2-10,21-22H2,1H3,(H,23,29)(H,24,30)(H,27,28)(H,32,33).

What are the key properties of 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid has a molecular weight of 473.53 g/mol, XLogP of -2.27, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18304585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).