1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid

C65H82ClN9O12 — CID 159579411

IUPAC1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid
SMILESCC(C)(C)C(=O)O.CC(C)(C)C(=O)c1ccccc1N.CC(C)(C)C1=NC(NC(=O)OCc2ccccc2)C(=O)Nc2ccccc21.CC(C)(C)OC(=O)Nc1ccccc1.CCl.O=C(NC(C(=O)O)N1NNc2ccccc21)OCc1ccccc1
InChIInChI=1S/C21H23N3O3.C16H16N4O4.C11H15NO2.C11H15NO.C5H10O2.CH3Cl/c1-21(2,3)17-15-11-7-8-12-16(15)22-19(25)18(23-17)24-20(26)27-13-14-9-5-4-6-10-14;21-15(22)14(20-13-9-5-4-8-12(13)18-19-20)17-16(23)24-10-11-6-2-1-3-7-11;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9;1-11(2,3)10(13)8-6-4-5-7-9(8)12;1-5(2,3)4(6)7;1-2/h4-12,18H,13H2,1-3H3,(H,22,25)(H,24,26);1-9,14,18-19H,10H2,(H,17,23)(H,21,22);4-8H,1-3H3,(H,12,13);4-7H,12H2,1-3H3;1-3H3,(H,6,7);1H3
InChIKeyMIUZFCHWEMJBJH-UHFFFAOYSA-N
MW1216.87 g/mol
LogP12.90
Rot. Bonds10

About 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid

1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid (PubChem CID 159579411) has the molecular formula C65H82ClN9O12 and a molecular weight of 1216.87 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid
PubChem CID159579411
Molecular FormulaC65H82ClN9O12
Molecular Weight1216.87 g/mol
Exact Mass1215.58
IUPAC Name1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid
SMILESCC(C)(C)C(=O)O.CC(C)(C)C(=O)c1ccccc1N.CC(C)(C)C1=NC(NC(=O)OCc2ccccc2)C(=O)Nc2ccccc21.CC(C)(C)OC(=O)Nc1ccccc1.CCl.O=C(NC(C(=O)O)N1NNc2ccccc21)OCc1ccccc1
InChIInChI=1S/C21H23N3O3.C16H16N4O4.C11H15NO2.C11H15NO.C5H10O2.CH3Cl/c1-21(2,3)17-15-11-7-8-12-16(15)22-19(25)18(23-17)24-20(26)27-13-14-9-5-4-6-10-14;21-15(22)14(20-13-9-5-4-8-12(13)18-19-20)17-16(23)24-10-11-6-2-1-3-7-11;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9;1-11(2,3)10(13)8-6-4-5-7-9(8)12;1-5(2,3)4(6)7;1-2/h4-12,18H,13H2,1-3H3,(H,22,25)(H,24,26);1-9,14,18-19H,10H2,(H,17,23)(H,21,22);4-8H,1-3H3,(H,12,13);4-7H,12H2,1-3H3;1-3H3,(H,6,7);1H3
InChIKeyMIUZFCHWEMJBJH-UHFFFAOYSA-N
XLogP12.90
TPSA301.44 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001216.87
LogP ≤ 512.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288
tert-butyl N-(5-chloro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135475626
lithium;2-aminobenzonitrile;(2-aminophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxopropyl]carbamate;benzyl N-[1-methyl-2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl N-[2-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate;2-bromo-5-(trifluoromethyl)pyridine;butane;propanenitrile
CID 162082973
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261
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
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135503838
(2S)-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 68910910
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
benzyl N-(2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamate
CID 146681902

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid?
The IUPAC name of 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid (CID 159579411) is 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid.
What is the SMILES notation for 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid?
The canonical SMILES for 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid is CC(C)(C)C(=O)O.CC(C)(C)C(=O)c1ccccc1N.CC(C)(C)C1=NC(NC(=O)OCc2ccccc2)C(=O)Nc2ccccc21.CC(C)(C)OC(=O)Nc1ccccc1.CCl.O=C(NC(C(=O)O)N1NNc2ccccc21)OCc1ccccc1.
What is the InChIKey of 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid?
The InChIKey is MIUZFCHWEMJBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.C16H16N4O4.C11H15NO2.C11H15NO.C5H10O2.CH3Cl/c1-21(2,3)17-15-11-7-8-12-16(15)22-19(25)18(23-17)24-20(26)27-13-14-9-5-4-6-10-14;21-15(22)14(20-13-9-5-4-8-12(13)18-19-20)17-16(23)24-10-11-6-2-1-3-7-11;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9;1-11(2,3)10(13)8-6-4-5-7-9(8)12;1-5(2,3)4(6)7;1-2/h4-12,18H,13H2,1-3H3,(H,22,25)(H,24,26);1-9,14,18-19H,10H2,(H,17,23)(H,21,22);4-8H,1-3H3,(H,12,13);4-7H,12H2,1-3H3;1-3H3,(H,6,7);1H3.
What are the key properties of 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid?
1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid has a molecular weight of 1216.87 g/mol, XLogP of 12.90, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;benzyl N-(5-tert-butyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;tert-butyl N-phenylcarbamate;chloromethane;2-(2,3-dihydrobenzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;2,2-dimethylpropanoic acid is sourced from PubChem (CID 159579411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).