1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C17H26N6O6 — CID 18748446

About 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 18748446) has the molecular formula C17H26N6O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18748446
• Molecular Formula: C17H26N6O6
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.19
• IUPAC Name: 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C17H26N6O6/c1-9(24)14(18)16(27)22-11(5-10-6-19-8-21-10)15(26)20-7-13(25)23-4-2-3-12(23)17(28)29/h6,8-9,11-12,14,24H,2-5,7,18H2,1H3,(H,19,21)(H,20,26)(H,22,27)(H,28,29)
• InChIKey: MRDJXXALICHINF-UHFFFAOYSA-N
• XLogP: -2.66
• TPSA: 190.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 18748446) is 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MRDJXXALICHINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O6/c1-9(24)14(18)16(27)22-11(5-10-6-19-8-21-10)15(26)20-7-13(25)23-4-2-3-12(23)17(28)29/h6,8-9,11-12,14,24H,2-5,7,18H2,1H3,(H,19,21)(H,20,26)(H,22,27)(H,28,29).

What are the key properties of 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of -2.66, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18748446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).