4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C21H28N6O7 — CID 19948563

About 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 19948563) has the molecular formula C21H28N6O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 19948563
• Molecular Formula: C21H28N6O7
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.20
• IUPAC Name: 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C21H28N6O7/c1-10(28)18(20(32)25-9-17(30)26-15(21(33)34)7-16(23)29)27-19(31)13(22)6-11-8-24-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,18,24,28H,6-7,9,22H2,1H3,(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34)
• InChIKey: SEOSOIASOSALGZ-UHFFFAOYSA-N
• XLogP: -2.54
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	-2.54
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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 19948563) is 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is SEOSOIASOSALGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O7/c1-10(28)18(20(32)25-9-17(30)26-15(21(33)34)7-16(23)29)27-19(31)13(22)6-11-8-24-14-5-3-2-4-12(11)14/h2-5,8,10,13,15,18,24,28H,6-7,9,22H2,1H3,(H2,23,29)(H,25,32)(H,26,30)(H,27,31)(H,33,34).

What are the key properties of 4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 476.49 g/mol, XLogP of -2.54, 12 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-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19948563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).