4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid

C75H56F9N5O13 — CID 158320341

IUPAC4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(CC(=O)c5ccc(C(=O)Cc6ccc(-c7ccc(NC(=O)c8cc(C(C)(c9ccc(C(=O)O)c(C(=O)NC)c9)C(F)(F)F)ccc8C(N)=O)cc7C(F)(F)F)c(C)c6)cc5)cc4C(F)(F)F)c(C)c3)c2)ccc1C(=O)O
InChIInChI=1S/C75H56F9N5O13/c1-36-26-38(6-18-48(36)51-25-17-47(35-61(51)74(79,80)81)89-68(96)58-33-44(14-22-52(58)64(85)92)72(3,75(82,83)84)45-15-23-55(71(101)102)59(34-45)66(94)87-5)29-62(90)40-8-10-41(11-9-40)63(91)30-39-7-19-50(60(28-39)73(76,77)78)49-24-16-46(27-37(49)2)88-67(95)57-32-43(13-21-54(57)70(99)100)42-12-20-53(69(97)98)56(31-42)65(93)86-4/h6-28,31-35H,29-30H2,1-5H3,(H2,85,92)(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,97,98)(H,99,100)(H,101,102)
InChIKeyOLKFTWSYJABGFU-UHFFFAOYSA-N
MW1406.28 g/mol
LogP14.48
Rot. Bonds21

About 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid

4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 158320341) has the molecular formula C75H56F9N5O13 and a molecular weight of 1406.28 g/mol. Its IUPAC name is 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
PubChem CID158320341
Molecular FormulaC75H56F9N5O13
Molecular Weight1406.28 g/mol
Exact Mass1405.37
IUPAC Name4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(CC(=O)c5ccc(C(=O)Cc6ccc(-c7ccc(NC(=O)c8cc(C(C)(c9ccc(C(=O)O)c(C(=O)NC)c9)C(F)(F)F)ccc8C(N)=O)cc7C(F)(F)F)c(C)c6)cc5)cc4C(F)(F)F)c(C)c3)c2)ccc1C(=O)O
InChIInChI=1S/C75H56F9N5O13/c1-36-26-38(6-18-48(36)51-25-17-47(35-61(51)74(79,80)81)89-68(96)58-33-44(14-22-52(58)64(85)92)72(3,75(82,83)84)45-15-23-55(71(101)102)59(34-45)66(94)87-5)29-62(90)40-8-10-41(11-9-40)63(91)30-39-7-19-50(60(28-39)73(76,77)78)49-24-16-46(27-37(49)2)88-67(95)57-32-43(13-21-54(57)70(99)100)42-12-20-53(69(97)98)56(31-42)65(93)86-4/h6-28,31-35H,29-30H2,1-5H3,(H2,85,92)(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,97,98)(H,99,100)(H,101,102)
InChIKeyOLKFTWSYJABGFU-UHFFFAOYSA-N
XLogP14.48
TPSA305.53 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.28
LogP ≤ 514.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid with MolForge

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Related Compounds

4-[[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 161297238
2-[[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]carbamoyl]-4-[3-[[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]phenyl]benzoic acid
CID 126500560
N-[4-[2-methyl-4-[2-oxo-2-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]phenyl]-3-(trifluoromethyl)phenyl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 160569530
4-N-[4-(4-amino-2-methylphenyl)-3-(trifluoromethyl)phenyl]-1-N-[4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylphenyl]benzene-1,4-dicarboxamide
CID 129012920
2-acetylbenzoic acid;ethane;2-[2-[4-(4-ethyl-2-methylphenyl)-3-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 162224344
2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016
6-[4-[6-carboxy-7-[[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]anthracene-2-carbonyl]oxyphenoxy]carbonyl-3-(methylcarbamoyl)anthracene-2-carboxylic acid
CID 169045671
benzene;2-carbamoyl-5-[3-carboxy-4-(methylcarbamoyl)phenyl]benzoic acid;silver
CID 169424102
4-[4-amino-2-(trifluoromethyl)phenyl]-3-methylaniline;carbon dioxide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]acetyl]phenyl]propan-2-yl]-2-propanoylbenzoic acid;2-methyl-5-[1,1,1-trifluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 164977312
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione;1-N-methyl-4-N-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]benzene-1,4-dicarboxamide;2-methyl-5-[2-[3-methyl-4-[4-methyl-2-(trifluoromethyl)phenyl]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 159977264

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid (CID 158320341) is 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(-c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(CC(=O)c5ccc(C(=O)Cc6ccc(-c7ccc(NC(=O)c8cc(C(C)(c9ccc(C(=O)O)c(C(=O)NC)c9)C(F)(F)F)ccc8C(N)=O)cc7C(F)(F)F)c(C)c6)cc5)cc4C(F)(F)F)c(C)c3)c2)ccc1C(=O)O.
What is the InChIKey of 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is OLKFTWSYJABGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H56F9N5O13/c1-36-26-38(6-18-48(36)51-25-17-47(35-61(51)74(79,80)81)89-68(96)58-33-44(14-22-52(58)64(85)92)72(3,75(82,83)84)45-15-23-55(71(101)102)59(34-45)66(94)87-5)29-62(90)40-8-10-41(11-9-40)63(91)30-39-7-19-50(60(28-39)73(76,77)78)49-24-16-46(27-37(49)2)88-67(95)57-32-43(13-21-54(57)70(99)100)42-12-20-53(69(97)98)56(31-42)65(93)86-4/h6-28,31-35H,29-30H2,1-5H3,(H2,85,92)(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,97,98)(H,99,100)(H,101,102).
What are the key properties of 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid?
4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 1406.28 g/mol, XLogP of 14.48, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[4-[2-[4-[2-[4-[4-[[2-carbamoyl-5-[2-[4-carboxy-3-(methylcarbamoyl)phenyl]-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]carbamoyl]-4-carboxyphenyl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 158320341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).