methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate

C27H33FN4O4 — CID 11248982

About methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate

methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate (PubChem CID 11248982) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate
• PubChem CID: 11248982
• Molecular Formula: C27H33FN4O4
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.25
• IUPAC Name: methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C)CNc3ccc(F)cc3)oc2c1
• InChI: InChI=1S/C27H33FN4O4/c1-17(16-29-21-11-9-20(28)10-12-21)30-25(33)23(14-18-6-4-3-5-7-18)32-27-31-22-13-8-19(26(34)35-2)15-24(22)36-27/h8-13,15,17-18,23,29H,3-7,14,16H2,1-2H3,(H,30,33)(H,31,32)/t17-,23-/m0/s1
• InChIKey: DNGWMHRNLYDRRO-SBUREZEXSA-N
• XLogP: 5.12
• TPSA: 105.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate?

The IUPAC name of methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate (CID 11248982) is methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate.

What is the SMILES notation for methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate?

The canonical SMILES for methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate is COC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C)CNc3ccc(F)cc3)oc2c1.

What is the InChIKey of methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate?

The InChIKey is DNGWMHRNLYDRRO-SBUREZEXSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-17(16-29-21-11-9-20(28)10-12-21)30-25(33)23(14-18-6-4-3-5-7-18)32-27-31-22-13-8-19(26(34)35-2)15-24(22)36-27/h8-13,15,17-18,23,29H,3-7,14,16H2,1-2H3,(H,30,33)(H,31,32)/t17-,23-/m0/s1.

What are the key properties of methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate?

methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate has a molecular weight of 496.58 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 11248982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).