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

C26H31FN4O4 — CID 11397519

IUPACmethyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(F)cc3)oc2c1
InChIInChI=1S/C26H31FN4O4/c1-34-25(33)18-7-12-21-23(16-18)35-26(30-21)31-22(15-17-5-3-2-4-6-17)24(32)29-14-13-28-20-10-8-19(27)9-11-20/h7-12,16-17,22,28H,2-6,13-15H2,1H3,(H,29,32)(H,30,31)/t22-/m0/s1
InChIKeyIWUJMASENWQWSW-QFIPXVFZSA-N
MW482.56 g/mol
LogP4.73
Rot. Bonds10

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

methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate (PubChem CID 11397519) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate
PubChem CID11397519
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Namemethyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(F)cc3)oc2c1
InChIInChI=1S/C26H31FN4O4/c1-34-25(33)18-7-12-21-23(16-18)35-26(30-21)31-22(15-17-5-3-2-4-6-17)24(32)29-14-13-28-20-10-8-19(27)9-11-20/h7-12,16-17,22,28H,2-6,13-15H2,1H3,(H,29,32)(H,30,31)/t22-/m0/s1
InChIKeyIWUJMASENWQWSW-QFIPXVFZSA-N
XLogP4.73
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate (CID 11397519) is methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate is COC(=O)c1ccc2nc(N[C@@H](CC3CCCCC3)C(=O)NCCNc3ccc(F)cc3)oc2c1.
What is the InChIKey of methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate?
The InChIKey is IWUJMASENWQWSW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-34-25(33)18-7-12-21-23(16-18)35-26(30-21)31-22(15-17-5-3-2-4-6-17)24(32)29-14-13-28-20-10-8-19(27)9-11-20/h7-12,16-17,22,28H,2-6,13-15H2,1H3,(H,29,32)(H,30,31)/t22-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate?
methyl 2-[[(2S)-3-cyclohexyl-1-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 4.73, 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-[2-(4-fluoroanilino)ethylamino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 11397519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).