[4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C40H41FN6O5 — CID 58338325

IUPAC[4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCC(Nc2cc(-n3c4ccccc4c4c(-c5nc6ccc(F)cc6[nH]5)cccc43)ccc2C(N)=O)CC1
InChIInChI=1S/C40H41FN6O5/c1-22(43-39(50)52-40(2,3)4)38(49)51-26-16-13-24(14-17-26)44-31-21-25(15-18-27(31)36(42)48)47-33-10-6-5-8-28(33)35-29(9-7-11-34(35)47)37-45-30-19-12-23(41)20-32(30)46-37/h5-12,15,18-22,24,26,44H,13-14,16-17H2,1-4H3,(H2,42,48)(H,43,50)(H,45,46)/t22-,24?,26?/m0/s1
InChIKeyILCBZLVLBPDAOG-AKOCCIFCSA-N
MW704.80 g/mol
LogP7.74
Rot. Bonds8

About [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 58338325) has the molecular formula C40H41FN6O5 and a molecular weight of 704.80 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID58338325
Molecular FormulaC40H41FN6O5
Molecular Weight704.80 g/mol
Exact Mass704.31
IUPAC Name[4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCC(Nc2cc(-n3c4ccccc4c4c(-c5nc6ccc(F)cc6[nH]5)cccc43)ccc2C(N)=O)CC1
InChIInChI=1S/C40H41FN6O5/c1-22(43-39(50)52-40(2,3)4)38(49)51-26-16-13-24(14-17-26)44-31-21-25(15-18-27(31)36(42)48)47-33-10-6-5-8-28(33)35-29(9-7-11-34(35)47)37-45-30-19-12-23(41)20-32(30)46-37/h5-12,15,18-22,24,26,44H,13-14,16-17H2,1-4H3,(H2,42,48)(H,43,50)(H,45,46)/t22-,24?,26?/m0/s1
InChIKeyILCBZLVLBPDAOG-AKOCCIFCSA-N
XLogP7.74
TPSA153.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.80
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
CID 58338185
4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[[(1S,2R)-2-(hydroxymethyl)cyclopentyl]amino]benzamide
CID 58338322
N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 143871378
2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
CID 58338225
4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(1H-pyrazol-5-ylmethylamino)benzamide
CID 58338254
2-(cyclohexylamino)-4-[4-(6-fluoro-1H-benzimidazol-2-yl)indol-1-yl]benzamide
CID 123990300
4-[4-(6-fluoro-1H-benzimidazol-2-yl)-2,3-dimethylindol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 66897655
2-(piperidin-4-ylamino)-4-(4-quinolin-3-ylcarbazol-9-yl)benzamide
CID 58338230
acetic acid;2-(cyclohexylamino)-4-methylbenzamide;6-fluoro-2-[3-methyl-2-(2-methylphenyl)phenyl]-1H-benzimidazole
CID 143871428
3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide
CID 67308341
4-(4-quinolin-3-ylcarbazol-9-yl)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzamide
CID 58338310
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58964140

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 58338325) is [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCC(Nc2cc(-n3c4ccccc4c4c(-c5nc6ccc(F)cc6[nH]5)cccc43)ccc2C(N)=O)CC1.
What is the InChIKey of [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ILCBZLVLBPDAOG-AKOCCIFCSA-N. The full InChI is InChI=1S/C40H41FN6O5/c1-22(43-39(50)52-40(2,3)4)38(49)51-26-16-13-24(14-17-26)44-31-21-25(15-18-27(31)36(42)48)47-33-10-6-5-8-28(33)35-29(9-7-11-34(35)47)37-45-30-19-12-23(41)20-32(30)46-37/h5-12,15,18-22,24,26,44H,13-14,16-17H2,1-4H3,(H2,42,48)(H,43,50)(H,45,46)/t22-,24?,26?/m0/s1.
What are the key properties of [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 704.80 g/mol, XLogP of 7.74, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]anilino]cyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 58338325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).