1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C16H26N6O7 — CID 22654627

About 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 22654627) has the molecular formula C16H26N6O7 and a molecular weight of 414.42 g/mol. Its IUPAC name is 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 22654627
• Molecular Formula: C16H26N6O7
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.19
• IUPAC Name: 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C16H26N6O7/c17-8(6-12(19)24)14(26)21-9(3-4-11(18)23)15(27)20-7-13(25)22-5-1-2-10(22)16(28)29/h8-10H,1-7,17H2,(H2,18,23)(H2,19,24)(H,20,27)(H,21,26)(H,28,29)
• InChIKey: UPETXJZLVSLYSN-UHFFFAOYSA-N
• XLogP: -3.87
• TPSA: 228.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	-3.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 22654627) is 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is NC(=O)CCC(NC(=O)C(N)CC(N)=O)C(=O)NCC(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UPETXJZLVSLYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O7/c17-8(6-12(19)24)14(26)21-9(3-4-11(18)23)15(27)20-7-13(25)22-5-1-2-10(22)16(28)29/h8-10H,1-7,17H2,(H2,18,23)(H2,19,24)(H,20,27)(H,21,26)(H,28,29).

What are the key properties of 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of -3.87, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22654627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).