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

C30H41N5O5 — CID 10792782

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

2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 10792782) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
• PubChem CID: 10792782
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: 2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
• SMILES: Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCCC2)nc1C(=O)O
• InChI: InChI=1S/C30H41N5O5/c1-18(2)15-23(33-30(39)31-21-11-7-5-6-8-12-21)27(36)32-24(28-34-26(29(37)38)19(3)40-28)16-20-17-35(4)25-14-10-9-13-22(20)25/h9-10,13-14,17-18,21,23-24H,5-8,11-12,15-16H2,1-4H3,(H,32,36)(H,37,38)(H2,31,33,39)/t23-,24+/m0/s1
• InChIKey: RZADOOUROLICHA-BJKOFHAPSA-N
• XLogP: 5.01
• TPSA: 138.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 10792782) is 2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.

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

The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCCC2)nc1C(=O)O.

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

The InChIKey is RZADOOUROLICHA-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-18(2)15-23(33-30(39)31-21-11-7-5-6-8-12-21)27(36)32-24(28-34-26(29(37)38)19(3)40-28)16-20-17-35(4)25-14-10-9-13-22(20)25/h9-10,13-14,17-18,21,23-24H,5-8,11-12,15-16H2,1-4H3,(H,32,36)(H,37,38)(H2,31,33,39)/t23-,24+/m0/s1.

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

2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 551.69 g/mol, XLogP of 5.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[[(2S)-2-(cycloheptylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10792782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).