methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate

C27H36FN5O5 — CID 162691404

About methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate

methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate (PubChem CID 162691404) has the molecular formula C27H36FN5O5 and a molecular weight of 529.61 g/mol. Its IUPAC name is methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
• PubChem CID: 162691404
• Molecular Formula: C27H36FN5O5
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.27
• IUPAC Name: methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](C(=O)Nc2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)OC
• InChI: InChI=1S/C27H36FN5O5/c1-4-23(34)30-21(27(37)38-3)16-17-11-12-20(19(28)15-17)31-25(35)24(18-9-7-6-8-10-18)26(36)32-22-13-14-29-33(22)5-2/h11-15,18,21,24H,4-10,16H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t21-,24+/m1/s1
• InChIKey: WQECNSQNOHICRD-QPPBQGQZSA-N
• XLogP: 3.43
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate?

The IUPAC name of methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate (CID 162691404) is methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate.

What is the SMILES notation for methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate?

The canonical SMILES for methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](C(=O)Nc2ccnn2CC)C2CCCCC2)c(F)c1)C(=O)OC.

What is the InChIKey of methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate?

The InChIKey is WQECNSQNOHICRD-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H36FN5O5/c1-4-23(34)30-21(27(37)38-3)16-17-11-12-20(19(28)15-17)31-25(35)24(18-9-7-6-8-10-18)26(36)32-22-13-14-29-33(22)5-2/h11-15,18,21,24H,4-10,16H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t21-,24+/m1/s1.

What are the key properties of methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate?

methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate has a molecular weight of 529.61 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-3-[(2-ethylpyrazol-3-yl)amino]-3-oxopropanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate is sourced from PubChem (CID 162691404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).