(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C76H79BrN8O11 — CID 157128901

IUPAC(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O.C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)c1ccccc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Nc1ccccc1C(=O)c1ccccc1.[2H]C#C
InChIInChI=1S/C21H24N2O4.C16H13BrN2O.C16H14N2O.C13H11NO.C8H15NO4.C2H2/c1-14(22-20(26)27-21(2,3)4)19(25)23-17-13-9-8-12-16(17)18(24)15-10-6-5-7-11-15;1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11;1-11-16(19)18-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;1-5(6(10)11)9-7(12)13-8(2,3)4;1-2/h5-14H,1-4H3,(H,22,26)(H,23,25);2-10H,1H3,(H,19,20);2-11H,1H3,(H,18,19);1-9H,14H2;5H,1-4H3,(H,9,12)(H,10,11);1-2H/t14-;10-;11-;;5-;/m000.0./s1/i;;;;;1D
InChIKeyAIVBPGBDCFWOBE-FTNJIEPBSA-N
MW1361.42 g/mol
LogP13.99
Rot. Bonds11

About (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 157128901) has the molecular formula C76H79BrN8O11 and a molecular weight of 1361.42 g/mol. Its IUPAC name is (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID157128901
Molecular FormulaC76H79BrN8O11
Molecular Weight1361.42 g/mol
Exact Mass1359.51
IUPAC Name(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O.C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)c1ccccc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Nc1ccccc1C(=O)c1ccccc1.[2H]C#C
InChIInChI=1S/C21H24N2O4.C16H13BrN2O.C16H14N2O.C13H11NO.C8H15NO4.C2H2/c1-14(22-20(26)27-21(2,3)4)19(25)23-17-13-9-8-12-16(17)18(24)15-10-6-5-7-11-15;1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11;1-11-16(19)18-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;1-5(6(10)11)9-7(12)13-8(2,3)4;1-2/h5-14H,1-4H3,(H,22,26)(H,23,25);2-10H,1H3,(H,19,20);2-11H,1H3,(H,18,19);1-9H,14H2;5H,1-4H3,(H,9,12)(H,10,11);1-2H/t14-;10-;11-;;5-;/m000.0./s1/i;;;;;1D
InChIKeyAIVBPGBDCFWOBE-FTNJIEPBSA-N
XLogP13.99
TPSA286.14 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001361.42
LogP ≤ 513.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;ethane;ethyl (4S)-8-bromo-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-8-ethynyl-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;methane;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158183641
(2-amino-5-bromophenyl)-(4-chlorophenyl)methanone;(4S)-8-bromo-6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(3S)-7-bromo-5-(4-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2R)-1-[4-bromo-2-(4-chlorobenzoyl)anilino]-1-oxopropan-2-yl]carbamate;4-[chloro(morpholin-4-yl)phosphoryl]morpholine;(4S)-6-(4-chlorophenyl)-1,4-dimethyl-8-(1H-pyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(4S)-6-(4-chlorophenyl)-8-(1-ethylpyrazol-4-yl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 167646872
tert-butyl N-[2-oxo-2-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]-1-phenylethyl]carbamate;dichloromethane
CID 159097505
CID 123183364
CID 123183364
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 7223110
(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[hydroxy-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 102020538
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]propan-2-yl]carbamate
CID 14208197
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
(3S)-7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3032960
(4S)-5-[4-bromo-2-(pyridine-3-carbonyl)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175083873

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 157128901) is (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C[C@@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O.C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O.C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1C(=O)c1ccccc1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Nc1ccccc1C(=O)c1ccccc1.[2H]C#C.
What is the InChIKey of (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is AIVBPGBDCFWOBE-FTNJIEPBSA-N. The full InChI is InChI=1S/C21H24N2O4.C16H13BrN2O.C16H14N2O.C13H11NO.C8H15NO4.C2H2/c1-14(22-20(26)27-21(2,3)4)19(25)23-17-13-9-8-12-16(17)18(24)15-10-6-5-7-11-15;1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11;1-11-16(19)18-14-10-6-5-9-13(14)15(17-11)12-7-3-2-4-8-12;14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10;1-5(6(10)11)9-7(12)13-8(2,3)4;1-2/h5-14H,1-4H3,(H,22,26)(H,23,25);2-10H,1H3,(H,19,20);2-11H,1H3,(H,18,19);1-9H,14H2;5H,1-4H3,(H,9,12)(H,10,11);1-2H/t14-;10-;11-;;5-;/m000.0./s1/i;;;;;1D.
What are the key properties of (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1361.42 g/mol, XLogP of 13.99, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-phenylmethanone;(3S)-7-bromo-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;tert-butyl N-[(2S)-1-(2-benzoylanilino)-1-oxopropan-2-yl]carbamate;deuterioethyne;(3S)-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 157128901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).