5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid

C25H36N4O6 — CID 59065097

About 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid

5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 59065097) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59065097
• Molecular Formula: C25H36N4O6
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.26
• IUPAC Name: 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)(C)C)C(C)O
• InChI: InChI=1S/C25H36N4O6/c1-14(12-16-13-26-18-9-7-6-8-17(16)18)22(33)27-19(10-11-20(31)32)23(34)28-21(15(2)30)24(35)29-25(3,4)5/h6-9,13-15,19,21,26,30H,10-12H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)
• InChIKey: CVLOGRGOPXAZIN-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 160.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid (CID 59065097) is 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid is CC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(C)(C)C)C(C)O.

What is the InChIKey of 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is CVLOGRGOPXAZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-14(12-16-13-26-18-9-7-6-8-17(16)18)22(33)27-19(10-11-20(31)32)23(34)28-21(15(2)30)24(35)29-25(3,4)5/h6-9,13-15,19,21,26,30H,10-12H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32).

What are the key properties of 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid?

5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 488.59 g/mol, XLogP of 1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(tert-butylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59065097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).