CID 165109505

C123H147BF27IN12NaO20 — CID 165109505

IUPAC—
SMILESC.C.C1CCOC1.CC(CCC(=O)c1ccc(F)cc1C(F)(F)F)NC(=O)OC(C)(C)C.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(c2ccc(F)cc2C(F)(F)F)=N1.CC1CCC(c2ccc(F)cc2C(F)(F)F)N1.CC1CCC(c2ccc(F)cc2C(F)(F)F)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2C(F)(F)F)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Fc1ccc(I)c(C(F)(F)F)c1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C27H26F4N4O5.C17H21F4NO3.C15H15N3O6.2C12H13F4N.C12H11F4N.C10H17NO3.C7H3F4I.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-14-3-8-21(18-6-4-16(28)12-20(18)27(29,30)31)35(14)22(36)13-34-23(37)26(40-25(34)39)10-9-15-11-17(5-7-19(15)26)33-24(38)32-2;1-10(22-15(24)25-16(2,3)4)5-8-14(23)12-7-6-11(18)9-13(12)17(19,20)21;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*1-7-2-5-11(17-7)9-4-3-8(13)6-10(9)12(14,15)16;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;8-4-1-2-6(12)5(3-4)7(9,10)11;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,32,33,38);6-7,9-10H,5,8H2,1-4H3,(H,22,24);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-4,6-7,11,17H,2,5H2,1H3;3-4,6-7H,2,5H2,1H3;7H,5-6H2,1-4H3;1-3H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t14?,21?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyVGGQMSJHHSWPSU-XQQMTZRESA-N
MW2788.25 g/mol
LogP26.53
Rot. Bonds15

About CID 165109505

CID 165109505 (PubChem CID 165109505) has the molecular formula C123H147BF27IN12NaO20 and a molecular weight of 2788.25 g/mol.

Molecular Properties

Compound NameCID 165109505
PubChem CID165109505
Molecular FormulaC123H147BF27IN12NaO20
Molecular Weight2788.25 g/mol
Exact Mass2786.95
IUPAC Name—
SMILESC.C.C1CCOC1.CC(CCC(=O)c1ccc(F)cc1C(F)(F)F)NC(=O)OC(C)(C)C.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(c2ccc(F)cc2C(F)(F)F)=N1.CC1CCC(c2ccc(F)cc2C(F)(F)F)N1.CC1CCC(c2ccc(F)cc2C(F)(F)F)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2C(F)(F)F)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Fc1ccc(I)c(C(F)(F)F)c1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C27H26F4N4O5.C17H21F4NO3.C15H15N3O6.2C12H13F4N.C12H11F4N.C10H17NO3.C7H3F4I.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-14-3-8-21(18-6-4-16(28)12-20(18)27(29,30)31)35(14)22(36)13-34-23(37)26(40-25(34)39)10-9-15-11-17(5-7-19(15)26)33-24(38)32-2;1-10(22-15(24)25-16(2,3)4)5-8-14(23)12-7-6-11(18)9-13(12)17(19,20)21;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*1-7-2-5-11(17-7)9-4-3-8(13)6-10(9)12(14,15)16;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;8-4-1-2-6(12)5(3-4)7(9,10)11;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,32,33,38);6-7,9-10H,5,8H2,1-4H3,(H,22,24);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-4,6-7,11,17H,2,5H2,1H3;3-4,6-7H,2,5H2,1H3;7H,5-6H2,1-4H3;1-3H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t14?,21?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyVGGQMSJHHSWPSU-XQQMTZRESA-N
XLogP26.53
TPSA418.05 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002788.25
LogP ≤ 526.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3R)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3R)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde
CID 164953172
tert-butyl 2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5S)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-7'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;2-[(3S)-4-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;methane;2,2,2-trifluoroacetaldehyde
CID 164953173
CID 164954629
CID 164954629
CID 164965956
CID 164965956
CID 164986482
CID 164986482
1-[(5R)-3-[2-[(2R,5S)-2-(4-fluoro-2-methylphenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;1-[(5R)-3-[2-[(2R,5R)-2-(4-fluoro-2-methylphenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;1-[(5R)-3-[2-[(2S,5S)-2-(4-fluoro-2-methylphenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;1-[(5R)-3-[2-[(2S,5R)-2-(4-fluoro-2-methylphenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;1-[(5R)-3-[2-[(2R,5R)-2-[4-fluoro-2-(trifluoromethyl)phenyl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 164993788
CID 165002690
CID 165002690
CID 165008467
CID 165008467
tert-butyl 2-[(3R)-7-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate;deuterioethane;(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidine;1-[(5R)-3-[2-[(2S,5S)-2-(3,4-difluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-4'-fluoro-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;bis(2-[(3R)-7-fluoro-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid);methane;2,2,2-trifluoroacetaldehyde
CID 165008887
CID 165015462
CID 165015462
tert-butyl N-[(3R)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3R)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2R)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2R,5R)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2R,5R)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;oxolane;2,2,2-trifluoroacetaldehyde
CID 165017934
tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate;tert-butyl (3S)-3-methyl-2-oxopyrrolidine-1-carboxylate;deuterioethane;1-fluoro-4-iodobenzene;(2S)-5-(4-fluorophenyl)-2-methyl-3,4-dihydro-2H-pyrrole;bis((2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidine);1-[(5R)-3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea;methane;2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid;oxolane;2,2,2-trifluoroacetaldehyde
CID 165017935

Frequently Asked Questions

What is the IUPAC name of CID 165109505?
The IUPAC name of CID 165109505 (CID 165109505) is not available.
What is the SMILES notation for CID 165109505?
The canonical SMILES for CID 165109505 is C.C.C1CCOC1.CC(CCC(=O)c1ccc(F)cc1C(F)(F)F)NC(=O)OC(C)(C)C.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(c2ccc(F)cc2C(F)(F)F)=N1.CC1CCC(c2ccc(F)cc2C(F)(F)F)N1.CC1CCC(c2ccc(F)cc2C(F)(F)F)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)cc2C(F)(F)F)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Fc1ccc(I)c(C(F)(F)F)c1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 165109505?
The InChIKey is VGGQMSJHHSWPSU-XQQMTZRESA-N. The full InChI is InChI=1S/C27H26F4N4O5.C17H21F4NO3.C15H15N3O6.2C12H13F4N.C12H11F4N.C10H17NO3.C7H3F4I.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-14-3-8-21(18-6-4-16(28)12-20(18)27(29,30)31)35(14)22(36)13-34-23(37)26(40-25(34)39)10-9-15-11-17(5-7-19(15)26)33-24(38)32-2;1-10(22-15(24)25-16(2,3)4)5-8-14(23)12-7-6-11(18)9-13(12)17(19,20)21;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*1-7-2-5-11(17-7)9-4-3-8(13)6-10(9)12(14,15)16;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;8-4-1-2-6(12)5(3-4)7(9,10)11;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,32,33,38);6-7,9-10H,5,8H2,1-4H3,(H,22,24);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-4,6-7,11,17H,2,5H2,1H3;3-4,6-7H,2,5H2,1H3;7H,5-6H2,1-4H3;1-3H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t14?,21?,26-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 165109505?
CID 165109505 has a molecular weight of 2788.25 g/mol, XLogP of 26.53, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165109505 is sourced from PubChem (CID 165109505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).