4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide

C86H104F3N9O14 — CID 158449282

IUPAC4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1.CCC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1.CCC(CC)C(=O)O.Nc1ccccc1NC(=O)c1ccc(CCCNC(=O)OCc2cccnc2)cc1.O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1.O=C(O)CCCc1ccccc1
InChIInChI=1S/C23H24N4O3.C17H23NO3.C15H18F3NO2.C15H15N3O2.C10H12O2.C6H12O2/c24-20-7-1-2-8-21(20)27-22(28)19-11-9-17(10-12-19)5-4-14-26-23(29)30-16-18-6-3-13-25-15-18;1-2-15(19)16(20)12-8-3-4-9-13-17(21)18-14-10-6-5-7-11-14;16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12;1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16;11-10(12)8-4-7-9-5-2-1-3-6-9;1-3-5(4-2)6(7)8/h1-3,6-13,15H,4-5,14,16,24H2,(H,26,29)(H,27,28);5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,18,21);3-5,8-9H,1-2,6-7,10-11H2,(H,19,21);2-9H,16H2,1H3,(H,17,19)(H,18,20);1-3,5-6H,4,7-8H2,(H,11,12);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyHDTXNWXUZYEIEJ-UHFFFAOYSA-N
MW1544.82 g/mol
LogP17.47
Rot. Bonds36

About 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide

4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide (PubChem CID 158449282) has the molecular formula C86H104F3N9O14 and a molecular weight of 1544.82 g/mol. Its IUPAC name is 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide.

Molecular Properties

Compound Name4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide
PubChem CID158449282
Molecular FormulaC86H104F3N9O14
Molecular Weight1544.82 g/mol
Exact Mass1543.77
IUPAC Name4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1.CCC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1.CCC(CC)C(=O)O.Nc1ccccc1NC(=O)c1ccc(CCCNC(=O)OCc2cccnc2)cc1.O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1.O=C(O)CCCc1ccccc1
InChIInChI=1S/C23H24N4O3.C17H23NO3.C15H18F3NO2.C15H15N3O2.C10H12O2.C6H12O2/c24-20-7-1-2-8-21(20)27-22(28)19-11-9-17(10-12-19)5-4-14-26-23(29)30-16-18-6-3-13-25-15-18;1-2-15(19)16(20)12-8-3-4-9-13-17(21)18-14-10-6-5-7-11-14;16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12;1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16;11-10(12)8-4-7-9-5-2-1-3-6-9;1-3-5(4-2)6(7)8/h1-3,6-13,15H,4-5,14,16,24H2,(H,26,29)(H,27,28);5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,18,21);3-5,8-9H,1-2,6-7,10-11H2,(H,19,21);2-9H,16H2,1H3,(H,17,19)(H,18,20);1-3,5-6H,4,7-8H2,(H,11,12);5H,3-4H2,1-2H3,(H,7,8)
InChIKeyHDTXNWXUZYEIEJ-UHFFFAOYSA-N
XLogP17.47
TPSA374.57 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001544.82
LogP ≤ 517.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide with MolForge

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Related Compounds

[2-oxo-2-[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]anilino]ethyl]carbamoyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24894512
[4-(4-Amino-biphenyl-3-ylcarbamoyl)-benzyl]-carbamic acid pyridin-3-ylmethyl ester
CID 25155417
Ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
CID 44533806
Methyl 4-[4-amino-3-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]phenyl]benzoate
CID 25155418
pyridin-3-ylmethyl N-[[4-[(2-acetamidophenyl)carbamoyl]phenyl]methyl]carbamate
CID 10502119
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459600
methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459607
methyl 4-[(E,4R)-5-anilino-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459591
methyl 4-[(E,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459596
methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459598
pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 22598036
tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[(3S,4R)-3-hydroxy-2-oxo-4-(phenylmethoxycarbonylamino)-5-(4-pyridin-3-ylphenyl)pentyl]benzoyl]amino]propan-2-yl]carbamate
CID 58075919

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide?
The IUPAC name of 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide (CID 158449282) is 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide.
What is the SMILES notation for 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide?
The canonical SMILES for 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide is CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1.CCC(=O)C(=O)CCCCCCC(=O)Nc1ccccc1.CCC(CC)C(=O)O.Nc1ccccc1NC(=O)c1ccc(CCCNC(=O)OCc2cccnc2)cc1.O=C(CCCCCCC(=O)C(F)(F)F)Nc1ccccc1.O=C(O)CCCc1ccccc1.
What is the InChIKey of 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide?
The InChIKey is HDTXNWXUZYEIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C17H23NO3.C15H18F3NO2.C15H15N3O2.C10H12O2.C6H12O2/c24-20-7-1-2-8-21(20)27-22(28)19-11-9-17(10-12-19)5-4-14-26-23(29)30-16-18-6-3-13-25-15-18;1-2-15(19)16(20)12-8-3-4-9-13-17(21)18-14-10-6-5-7-11-14;16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12;1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16;11-10(12)8-4-7-9-5-2-1-3-6-9;1-3-5(4-2)6(7)8/h1-3,6-13,15H,4-5,14,16,24H2,(H,26,29)(H,27,28);5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,18,21);3-5,8-9H,1-2,6-7,10-11H2,(H,19,21);2-9H,16H2,1H3,(H,17,19)(H,18,20);1-3,5-6H,4,7-8H2,(H,11,12);5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide?
4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide has a molecular weight of 1544.82 g/mol, XLogP of 17.47, 36 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-(2-aminophenyl)benzamide;8,9-dioxo-N-phenylundecanamide;2-ethylbutanoic acid;4-phenylbutanoic acid;pyridin-3-ylmethyl N-[3-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]carbamate;9,9,9-trifluoro-8-oxo-N-phenylnonanamide is sourced from PubChem (CID 158449282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).