3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

C19H28N6O8 — CID 18750754

About 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 18750754) has the molecular formula C19H28N6O8 and a molecular weight of 468.47 g/mol. Its IUPAC name is 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18750754
• Molecular Formula: C19H28N6O8
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.20
• IUPAC Name: 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H28N6O8/c1-9(26)15(20)18(31)25-4-2-3-13(25)17(30)23-11(6-14(27)28)16(29)24-12(19(32)33)5-10-7-21-8-22-10/h7-9,11-13,15,26H,2-6,20H2,1H3,(H,21,22)(H,23,30)(H,24,29)(H,27,28)(H,32,33)
• InChIKey: IYMOPSKUULFKKC-UHFFFAOYSA-N
• XLogP: -2.82
• TPSA: 228.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (CID 18750754) is 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is CC(O)C(N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is IYMOPSKUULFKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O8/c1-9(26)15(20)18(31)25-4-2-3-13(25)17(30)23-11(6-14(27)28)16(29)24-12(19(32)33)5-10-7-21-8-22-10/h7-9,11-13,15,26H,2-6,20H2,1H3,(H,21,22)(H,23,30)(H,24,29)(H,27,28)(H,32,33).

What are the key properties of 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 468.47 g/mol, XLogP of -2.82, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18750754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).