methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate

C30H30FN5O4 — CID 1155788

IUPACmethyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN5O4/c1-40-30(39)21-13-11-20(12-14-21)28(29(38)32-23-7-3-2-4-8-23)36(24-17-15-22(31)16-18-24)27(37)19-35-26-10-6-5-9-25(26)33-34-35/h5-6,9-18,23,28H,2-4,7-8,19H2,1H3,(H,32,38)/t28-/m0/s1
InChIKeyNSAJIDODWLTOMC-NDEPHWFRSA-N
MW543.60 g/mol
LogP4.58
Rot. Bonds8

About methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate

methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate (PubChem CID 1155788) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
PubChem CID1155788
Molecular FormulaC30H30FN5O4
Molecular Weight543.60 g/mol
Exact Mass543.23
IUPAC Namemethyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FN5O4/c1-40-30(39)21-13-11-20(12-14-21)28(29(38)32-23-7-3-2-4-8-23)36(24-17-15-22(31)16-18-24)27(37)19-35-26-10-6-5-9-25(26)33-34-35/h5-6,9-18,23,28H,2-4,7-8,19H2,1H3,(H,32,38)/t28-/m0/s1
InChIKeyNSAJIDODWLTOMC-NDEPHWFRSA-N
XLogP4.58
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155790
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 1152875
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl]amino]benzoate
CID 3181702
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 3197904
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1152828
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]amino]benzoate
CID 1167171
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155894
2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3178271
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate
CID 98098753
methyl 4-[1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzoate
CID 3191667
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
CID 1152872
ethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]benzoate
CID 3181747

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate (CID 1155788) is methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate is COC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate?
The InChIKey is NSAJIDODWLTOMC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-40-30(39)21-13-11-20(12-14-21)28(29(38)32-23-7-3-2-4-8-23)36(24-17-15-22(31)16-18-24)27(37)19-35-26-10-6-5-9-25(26)33-34-35/h5-6,9-18,23,28H,2-4,7-8,19H2,1H3,(H,32,38)/t28-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate?
methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate has a molecular weight of 543.60 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate is sourced from PubChem (CID 1155788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).