2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C22H29N7O7 — CID 22652892

About 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22652892) has the molecular formula C22H29N7O7 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 22652892
• Molecular Formula: C22H29N7O7
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C22H29N7O7/c1-10(27-21(34)15(8-18(25)31)28-20(33)13(23)7-17(24)30)19(32)29-16(22(35)36)6-11-9-26-14-5-3-2-4-12(11)14/h2-5,9-10,13,15-16,26H,6-8,23H2,1H3,(H2,24,30)(H2,25,31)(H,27,34)(H,28,33)(H,29,32)(H,35,36)
• InChIKey: PBDORRUIUCQUIU-UHFFFAOYSA-N
• XLogP: -2.65
• TPSA: 252.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 22652892) is 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is PBDORRUIUCQUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O7/c1-10(27-21(34)15(8-18(25)31)28-20(33)13(23)7-17(24)30)19(32)29-16(22(35)36)6-11-9-26-14-5-3-2-4-12(11)14/h2-5,9-10,13,15-16,26H,6-8,23H2,1H3,(H2,24,30)(H2,25,31)(H,27,34)(H,28,33)(H,29,32)(H,35,36).

What are the key properties of 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 503.52 g/mol, XLogP of -2.65, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22652892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).