acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

C82H100N12O16 — CID 158145211

IUPACacetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCC(=O)O.CC(=O)O.N.NC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)C1CCCCCC1.Nc1ccccc1C(=O)C1CCCCCC1.O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1.O=C(NC1N=C(C2CCCCCC2)c2ccccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O4.C24H27N3O3.C16H14N4O4.C14H19NO.2C2H4O2.H3N/c25-22(27-24(30)31-16-17-10-4-3-5-11-17)23(29)26-20-15-9-8-14-19(20)21(28)18-12-6-1-2-7-13-18;28-23-22(27-24(29)30-16-17-10-4-3-5-11-17)26-21(18-12-6-1-2-7-13-18)19-14-8-9-15-20(19)25-23;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;15-13-10-6-5-9-12(13)14(16)11-7-3-1-2-4-8-11;2*1-2(3)4;/h3-5,8-11,14-15,18,22H,1-2,6-7,12-13,16,25H2,(H,26,29)(H,27,30);3-5,8-11,14-15,18,22H,1-2,6-7,12-13,16H2,(H,25,28)(H,27,29);1-9,14H,10H2,(H,17,23)(H,21,22);5-6,9-11H,1-4,7-8,15H2;2*1H3,(H,3,4);1H3
InChIKeyBSDOUDQDWZTTHM-UHFFFAOYSA-N
MW1509.77 g/mol
LogP14.35
Rot. Bonds18

About acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate

acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (PubChem CID 158145211) has the molecular formula C82H100N12O16 and a molecular weight of 1509.77 g/mol. Its IUPAC name is acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.

Molecular Properties

Compound Nameacetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
PubChem CID158145211
Molecular FormulaC82H100N12O16
Molecular Weight1509.77 g/mol
Exact Mass1508.74
IUPAC Nameacetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
SMILESCC(=O)O.CC(=O)O.N.NC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)C1CCCCCC1.Nc1ccccc1C(=O)C1CCCCCC1.O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1.O=C(NC1N=C(C2CCCCCC2)c2ccccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C24H29N3O4.C24H27N3O3.C16H14N4O4.C14H19NO.2C2H4O2.H3N/c25-22(27-24(30)31-16-17-10-4-3-5-11-17)23(29)26-20-15-9-8-14-19(20)21(28)18-12-6-1-2-7-13-18;28-23-22(27-24(29)30-16-17-10-4-3-5-11-17)26-21(18-12-6-1-2-7-13-18)19-14-8-9-15-20(19)25-23;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;15-13-10-6-5-9-12(13)14(16)11-7-3-1-2-4-8-11;2*1-2(3)4;/h3-5,8-11,14-15,18,22H,1-2,6-7,12-13,16,25H2,(H,26,29)(H,27,30);3-5,8-11,14-15,18,22H,1-2,6-7,12-13,16H2,(H,25,28)(H,27,29);1-9,14H,10H2,(H,17,23)(H,21,22);5-6,9-11H,1-4,7-8,15H2;2*1H3,(H,3,4);1H3
InChIKeyBSDOUDQDWZTTHM-UHFFFAOYSA-N
XLogP14.35
TPSA449.34 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001509.77
LogP ≤ 514.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate with MolForge

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Related Compounds

benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
CID 10029167
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
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-(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
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
CID 135829360
2-amino-N-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-phenylpropanamide
CID 19424604
2-(benzotriazol-1-yl)-2-(phenoxycarbonylamino)acetic acid
CID 18628958
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261
benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 5135401
lithium;potassium;2-acetamido-2-(benzotriazol-1-yl)acetic acid;2-aminobenzonitrile;(2-aminophenyl)-pyridin-2-ylmethanone;benzyl N-[1-(benzotriazol-1-yl)-2-oxo-2-[2-(pyridine-2-carbonyl)anilino]ethyl]carbamate;benzyl N-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxobutyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]carbamate;benzyl carbamate;benzyl N-(4-oxo-1-pyridin-2-yl-3,5-dihydro-2-benzazepin-3-yl)carbamate;1-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-one;1-bromo-4-hydroxy-3,3-dimethylbutan-2-one;2-bromopyridine;butane;deuterioethane;4-hydroxy-3,3-dimethylbutan-2-one;methane;methanol;3-methylbutan-2-one;2-methylpropan-2-olate;molecular bromine;oxolane;toluene;2,2,2-trifluoroacetaldehyde
CID 158274475

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The IUPAC name of acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate (CID 158145211) is acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate.
What is the SMILES notation for acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The canonical SMILES for acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is CC(=O)O.CC(=O)O.N.NC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)C1CCCCCC1.Nc1ccccc1C(=O)C1CCCCCC1.O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1.O=C(NC1N=C(C2CCCCCC2)c2ccccc2NC1=O)OCc1ccccc1.
What is the InChIKey of acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
The InChIKey is BSDOUDQDWZTTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4.C24H27N3O3.C16H14N4O4.C14H19NO.2C2H4O2.H3N/c25-22(27-24(30)31-16-17-10-4-3-5-11-17)23(29)26-20-15-9-8-14-19(20)21(28)18-12-6-1-2-7-13-18;28-23-22(27-24(29)30-16-17-10-4-3-5-11-17)26-21(18-12-6-1-2-7-13-18)19-14-8-9-15-20(19)25-23;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;15-13-10-6-5-9-12(13)14(16)11-7-3-1-2-4-8-11;2*1-2(3)4;/h3-5,8-11,14-15,18,22H,1-2,6-7,12-13,16,25H2,(H,26,29)(H,27,30);3-5,8-11,14-15,18,22H,1-2,6-7,12-13,16H2,(H,25,28)(H,27,29);1-9,14H,10H2,(H,17,23)(H,21,22);5-6,9-11H,1-4,7-8,15H2;2*1H3,(H,3,4);1H3.
What are the key properties of acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate?
acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate has a molecular weight of 1509.77 g/mol, XLogP of 14.35, 18 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2-aminophenyl)-cycloheptylmethanone;azane;2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid;benzyl N-[1-amino-2-[2-(cycloheptanecarbonyl)anilino]-2-oxoethyl]carbamate;benzyl N-(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate is sourced from PubChem (CID 158145211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).