4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

C24H33N7O7 — CID 22659240

About 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22659240) has the molecular formula C24H33N7O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22659240
• Molecular Formula: C24H33N7O7
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.24
• IUPAC Name: 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C24H33N7O7/c1-11(2)20(23(36)30-17(24(37)38)9-19(27)33)31-22(35)16(29-21(34)14(25)8-18(26)32)7-12-10-28-15-6-4-3-5-13(12)15/h3-6,10-11,14,16-17,20,28H,7-9,25H2,1-2H3,(H2,26,32)(H2,27,33)(H,29,34)(H,30,36)(H,31,35)(H,37,38)
• InChIKey: YHYGPFICPQCRCD-UHFFFAOYSA-N
• XLogP: -2.02
• TPSA: 252.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 22659240) is 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is YHYGPFICPQCRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O7/c1-11(2)20(23(36)30-17(24(37)38)9-19(27)33)31-22(35)16(29-21(34)14(25)8-18(26)32)7-12-10-28-15-6-4-3-5-13(12)15/h3-6,10-11,14,16-17,20,28H,7-9,25H2,1-2H3,(H2,26,32)(H2,27,33)(H,29,34)(H,30,36)(H,31,35)(H,37,38).

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

4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 531.57 g/mol, XLogP of -2.02, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22659240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).