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

C16H23N7O8 — CID 22655034

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (PubChem CID 22655034) has the molecular formula C16H23N7O8 and a molecular weight of 441.40 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• PubChem CID: 22655034
• Molecular Formula: C16H23N7O8
• Molecular Weight: 441.40 g/mol
• Exact Mass: 441.16
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• SMILES: NC(=O)CC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H23N7O8/c17-8(2-11(18)24)14(28)20-5-12(25)22-9(1-7-4-19-6-21-7)15(29)23-10(16(30)31)3-13(26)27/h4,6,8-10H,1-3,5,17H2,(H2,18,24)(H,19,21)(H,20,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31)
• InChIKey: ISZDZHXFNMJBRX-UHFFFAOYSA-N
• XLogP: -4.20
• TPSA: 259.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.40
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (CID 22655034) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is ISZDZHXFNMJBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O8/c17-8(2-11(18)24)14(28)20-5-12(25)22-9(1-7-4-19-6-21-7)15(29)23-10(16(30)31)3-13(26)27/h4,6,8-10H,1-3,5,17H2,(H2,18,24)(H,19,21)(H,20,28)(H,22,25)(H,23,29)(H,26,27)(H,30,31).

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid has a molecular weight of 441.40 g/mol, XLogP of -4.20, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 22655034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).