2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

C17H25N5O10 — CID 22653558

About 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid

2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (PubChem CID 22653558) has the molecular formula C17H25N5O10 and a molecular weight of 459.41 g/mol. Its IUPAC name is 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• PubChem CID: 22653558
• Molecular Formula: C17H25N5O10
• Molecular Weight: 459.41 g/mol
• Exact Mass: 459.16
• IUPAC Name: 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H25N5O10/c18-7(4-11(19)23)14(28)20-8(5-12(24)25)16(30)22-3-1-2-10(22)15(29)21-9(17(31)32)6-13(26)27/h7-10H,1-6,18H2,(H2,19,23)(H,20,28)(H,21,29)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: TXHCWHFTKJPJPE-UHFFFAOYSA-N
• XLogP: -3.82
• TPSA: 259.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.41
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The IUPAC name of 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid (CID 22653558) is 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The canonical SMILES for 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is NC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

The InChIKey is TXHCWHFTKJPJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O10/c18-7(4-11(19)23)14(28)20-8(5-12(24)25)16(30)22-3-1-2-10(22)15(29)21-9(17(31)32)6-13(26)27/h7-10H,1-6,18H2,(H2,19,23)(H,20,28)(H,21,29)(H,24,25)(H,26,27)(H,31,32).

What are the key properties of 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid?

2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid has a molecular weight of 459.41 g/mol, XLogP of -3.82, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 22653558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).