CID 159036866

C79H84BF5N7O14S — CID 159036866

IUPAC—
SMILESC.C.COC(=O)C1CC(=O)NC1c1ccc(F)cc1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N[C@@H]1c1ccc(F)cc1.N[C@H]1CC(=O)N[C@@H]1c1ccc(F)cc1.O=C1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)N1.OCc1ccccc1.[B]
InChIInChI=1S/C19H18FNO3S.C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.2CH4.B/c1-12-3-9-15(10-4-12)25-19(18(23)24-2)11-16(22)21-17(19)13-5-7-14(20)8-6-13;19-14-8-6-13(7-9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-4-2-1-3-5-12;1-17-12(16)9-6-10(15)14-11(9)7-2-4-8(13)5-3-7;12-7-3-1-6(2-4-7)10-8(11(15)16)5-9(14)13-10;11-7-3-1-6(2-4-7)10-8(12)5-9(14)13-10;8-6-7-4-2-1-3-5-7;;;/h3-10,17H,11H2,1-2H3,(H,21,22);1-9,15,17H,10-11H2,(H,20,23)(H,21,22);2-5,9,11H,6H2,1H3,(H,14,15);1-4,8,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;2*1H4;/t17-,19-;15-,17+;;2*8-,10+;;;;/m10.00..../s1
InChIKeyYDPZVDHAEDUJKZ-DOTWLHHSSA-N
MW1493.44 g/mol
LogP11.13
Rot. Bonds14

About CID 159036866

CID 159036866 (PubChem CID 159036866) has the molecular formula C79H84BF5N7O14S and a molecular weight of 1493.44 g/mol.

Molecular Properties

Compound NameCID 159036866
PubChem CID159036866
Molecular FormulaC79H84BF5N7O14S
Molecular Weight1493.44 g/mol
Exact Mass1492.58
IUPAC Name—
SMILESC.C.COC(=O)C1CC(=O)NC1c1ccc(F)cc1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N[C@@H]1c1ccc(F)cc1.N[C@H]1CC(=O)N[C@@H]1c1ccc(F)cc1.O=C1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)N1.OCc1ccccc1.[B]
InChIInChI=1S/C19H18FNO3S.C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.2CH4.B/c1-12-3-9-15(10-4-12)25-19(18(23)24-2)11-16(22)21-17(19)13-5-7-14(20)8-6-13;19-14-8-6-13(7-9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-4-2-1-3-5-12;1-17-12(16)9-6-10(15)14-11(9)7-2-4-8(13)5-3-7;12-7-3-1-6(2-4-7)10-8(11(15)16)5-9(14)13-10;11-7-3-1-6(2-4-7)10-8(12)5-9(14)13-10;8-6-7-4-2-1-3-5-7;;;/h3-10,17H,11H2,1-2H3,(H,21,22);1-9,15,17H,10-11H2,(H,20,23)(H,21,22);2-5,9,11H,6H2,1H3,(H,14,15);1-4,8,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;2*1H4;/t17-,19-;15-,17+;;2*8-,10+;;;;/m10.00..../s1
InChIKeyYDPZVDHAEDUJKZ-DOTWLHHSSA-N
XLogP11.13
TPSA319.98 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001493.44
LogP ≤ 511.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;azane;benzaldehyde;tert-butyl (2R,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;tert-butyl (2R,3S)-3-(2,2-difluoropropanoylamino)-2-phenylpyrrolidine-1-carboxylate;1-O-tert-butyl 3-O-methyl 2-phenylpyrrolidine-1,3-dicarboxylate;tert-butyl (2R,3S)-2-phenyl-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;2,2-difluoro-N-[(2R,3S)-2-phenylpyrrolidin-3-yl]propanamide;furan-2,5-dione;4-methylbenzenethiol;methyl 3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylate;methyl 5-oxo-2-phenylpyrrolidine-3-carboxylate;3-(4-methylphenyl)sulfanyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 165014476
CID 157229182
CID 157229182
CID 157235567
CID 157235567
CID 157256914
CID 157256914
(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl (3R)-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol
CID 157732008
(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol
CID 158225359
acetic acid;(4S)-4-amino-5-(3,5-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(3,5-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;3,5-difluorobenzaldehyde;(2R,3R)-2-(3,5-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (2R,3R)-2-(3,5-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane
CID 158463724
CID 158780243
CID 158780243
(4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 159427622
acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 159591759
acetic acid;(4S,5R)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(2R,3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(2S,3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;ethanol;furan-2,5-dione;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 161418379
CID 161513559
CID 161513559

Frequently Asked Questions

What is the IUPAC name of CID 159036866?
The IUPAC name of CID 159036866 (CID 159036866) is not available.
What is the SMILES notation for CID 159036866?
The canonical SMILES for CID 159036866 is C.C.COC(=O)C1CC(=O)NC1c1ccc(F)cc1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N[C@@H]1c1ccc(F)cc1.N[C@H]1CC(=O)N[C@@H]1c1ccc(F)cc1.O=C1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)N1.OCc1ccccc1.[B].
What is the InChIKey of CID 159036866?
The InChIKey is YDPZVDHAEDUJKZ-DOTWLHHSSA-N. The full InChI is InChI=1S/C19H18FNO3S.C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.2CH4.B/c1-12-3-9-15(10-4-12)25-19(18(23)24-2)11-16(22)21-17(19)13-5-7-14(20)8-6-13;19-14-8-6-13(7-9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-4-2-1-3-5-12;1-17-12(16)9-6-10(15)14-11(9)7-2-4-8(13)5-3-7;12-7-3-1-6(2-4-7)10-8(11(15)16)5-9(14)13-10;11-7-3-1-6(2-4-7)10-8(12)5-9(14)13-10;8-6-7-4-2-1-3-5-7;;;/h3-10,17H,11H2,1-2H3,(H,21,22);1-9,15,17H,10-11H2,(H,20,23)(H,21,22);2-5,9,11H,6H2,1H3,(H,14,15);1-4,8,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;2*1H4;/t17-,19-;15-,17+;;2*8-,10+;;;;/m10.00..../s1.
What are the key properties of CID 159036866?
CID 159036866 has a molecular weight of 1493.44 g/mol, XLogP of 11.13, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159036866 is sourced from PubChem (CID 159036866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).