2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid

C19H27N7O10 — CID 22655373

About 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid

2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid (PubChem CID 22655373) has the molecular formula C19H27N7O10 and a molecular weight of 513.46 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid
• PubChem CID: 22655373
• Molecular Formula: C19H27N7O10
• Molecular Weight: 513.46 g/mol
• Exact Mass: 513.18
• IUPAC Name: 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid
• SMILES: NC(=O)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H27N7O10/c20-9(4-13(21)27)16(32)25-11(3-8-6-22-7-23-8)18(34)24-10(1-2-14(28)29)17(33)26-12(19(35)36)5-15(30)31/h6-7,9-12H,1-5,20H2,(H2,21,27)(H,22,23)(H,24,34)(H,25,32)(H,26,33)(H,28,29)(H,30,31)(H,35,36)
• InChIKey: PTQWFUPESGCDQG-UHFFFAOYSA-N
• XLogP: -3.97
• TPSA: 296.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	-3.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid (CID 22655373) is 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid is NC(=O)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid?

The InChIKey is PTQWFUPESGCDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O10/c20-9(4-13(21)27)16(32)25-11(3-8-6-22-7-23-8)18(34)24-10(1-2-14(28)29)17(33)26-12(19(35)36)5-15(30)31/h6-7,9-12H,1-5,20H2,(H2,21,27)(H,22,23)(H,24,34)(H,25,32)(H,26,33)(H,28,29)(H,30,31)(H,35,36).

What are the key properties of 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid?

2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid has a molecular weight of 513.46 g/mol, XLogP of -3.97, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]butanedioic acid is sourced from PubChem (CID 22655373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).