methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate

C26H38FN3O6 — CID 154618364

About methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate

methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate (PubChem CID 154618364) has the molecular formula C26H38FN3O6 and a molecular weight of 507.60 g/mol. Its IUPAC name is methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
• PubChem CID: 154618364
• Molecular Formula: C26H38FN3O6
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.27
• IUPAC Name: methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)c(F)c1)C(=O)OC
• InChI: InChI=1S/C26H38FN3O6/c1-6-21(31)28-20(24(33)35-5)15-16-12-13-19(18(27)14-16)29-23(32)22(17-10-8-7-9-11-17)30-25(34)36-26(2,3)4/h12-14,17,20,22H,6-11,15H2,1-5H3,(H,28,31)(H,29,32)(H,30,34)/t20-,22+/m1/s1
• InChIKey: UETSRQVVNVMEPI-IRLDBZIGSA-N
• XLogP: 3.85
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate (CID 154618364) is methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate.

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

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

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

The InChIKey is UETSRQVVNVMEPI-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H38FN3O6/c1-6-21(31)28-20(24(33)35-5)15-16-12-13-19(18(27)14-16)29-23(32)22(17-10-8-7-9-11-17)30-25(34)36-26(2,3)4/h12-14,17,20,22H,6-11,15H2,1-5H3,(H,28,31)(H,29,32)(H,30,34)/t20-,22+/m1/s1.

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

methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate has a molecular weight of 507.60 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-fluorophenyl]-2-(propanoylamino)propanoate is sourced from PubChem (CID 154618364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).