(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide

C30H31FN6O3 — CID 1152828

IUPAC(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H31FN6O3/c1-20(38)32-24-15-17-25(18-16-24)37(28(39)19-36-27-10-6-5-9-26(27)34-35-36)29(21-11-13-22(31)14-12-21)30(40)33-23-7-3-2-4-8-23/h5-6,9-18,23,29H,2-4,7-8,19H2,1H3,(H,32,38)(H,33,40)/t29-/m1/s1
InChIKeyFAAUXNRCQYZMAB-GDLZYMKVSA-N
MW542.62 g/mol
LogP4.75
Rot. Bonds8

About (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide (PubChem CID 1152828) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
PubChem CID1152828
Molecular FormulaC30H31FN6O3
Molecular Weight542.62 g/mol
Exact Mass542.24
IUPAC Name(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H31FN6O3/c1-20(38)32-24-15-17-25(18-16-24)37(28(39)19-36-27-10-6-5-9-26(27)34-35-36)29(21-11-13-22(31)14-12-21)30(40)33-23-7-3-2-4-8-23/h5-6,9-18,23,29H,2-4,7-8,19H2,1H3,(H,32,38)(H,33,40)/t29-/m1/s1
InChIKeyFAAUXNRCQYZMAB-GDLZYMKVSA-N
XLogP4.75
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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 4-[(1S)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(cyclohexylamino)-2-oxoethyl]benzoate
CID 1155788
2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3178271
(2R)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclopentyl-2-(4-fluorophenyl)acetamide
CID 1152872
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 1155894
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 1152875
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 1152354
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclopentyl-2-(5-methylfuran-2-yl)acetamide
CID 3178173
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
CID 3185164
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1155747
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155834
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 3184682

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide (CID 1152828) is (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide is CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The InChIKey is FAAUXNRCQYZMAB-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-20(38)32-24-15-17-25(18-16-24)37(28(39)19-36-27-10-6-5-9-26(27)34-35-36)29(21-11-13-22(31)14-12-21)30(40)33-23-7-3-2-4-8-23/h5-6,9-18,23,29H,2-4,7-8,19H2,1H3,(H,32,38)(H,33,40)/t29-/m1/s1.
What are the key properties of (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide has a molecular weight of 542.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1152828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).