1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

C18H29N5O9 — CID 22698710

About 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22698710) has the molecular formula C18H29N5O9 and a molecular weight of 459.46 g/mol. Its IUPAC name is 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22698710
• Molecular Formula: C18H29N5O9
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.20
• IUPAC Name: 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CCC(NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C18H29N5O9/c19-9(3-6-14(26)27)15(28)22-11(8-24)16(29)21-10(4-5-13(20)25)17(30)23-7-1-2-12(23)18(31)32/h9-12,24H,1-8,19H2,(H2,20,25)(H,21,29)(H,22,28)(H,26,27)(H,31,32)
• InChIKey: CYIXHACVUGSTAL-UHFFFAOYSA-N
• XLogP: -3.52
• TPSA: 242.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 22698710) is 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is NC(=O)CCC(NC(=O)C(CO)NC(=O)C(N)CCC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is CYIXHACVUGSTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O9/c19-9(3-6-14(26)27)15(28)22-11(8-24)16(29)21-10(4-5-13(20)25)17(30)23-7-1-2-12(23)18(31)32/h9-12,24H,1-8,19H2,(H2,20,25)(H,21,29)(H,22,28)(H,26,27)(H,31,32).

What are the key properties of 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?

1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 459.46 g/mol, XLogP of -3.52, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22698710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).