5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

C29H33N5O5 — CID 67777757

About 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid

5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 67777757) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 67777757
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid
• SMILES: Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)C(CC(C)C)NC(=O)Nc2ccccc2)nc1C(=O)O
• InChI: InChI=1S/C29H33N5O5/c1-17(2)14-22(32-29(38)30-20-10-6-5-7-11-20)26(35)31-23(27-33-25(28(36)37)18(3)39-27)15-19-16-34(4)24-13-9-8-12-21(19)24/h5-13,16-17,22-23H,14-15H2,1-4H3,(H,31,35)(H,36,37)(H2,30,32,38)/t22?,23-/m1/s1
• InChIKey: YMRUHNQVVUOZLT-OZAIVSQSSA-N
• XLogP: 4.81
• TPSA: 138.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid (CID 67777757) is 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid is Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)C(CC(C)C)NC(=O)Nc2ccccc2)nc1C(=O)O.

What is the InChIKey of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is YMRUHNQVVUOZLT-OZAIVSQSSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-17(2)14-22(32-29(38)30-20-10-6-5-7-11-20)26(35)31-23(27-33-25(28(36)37)18(3)39-27)15-19-16-34(4)24-13-9-8-12-21(19)24/h5-13,16-17,22-23H,14-15H2,1-4H3,(H,31,35)(H,36,37)(H2,30,32,38)/t22?,23-/m1/s1.

What are the key properties of 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid?

5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 531.61 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67777757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).