CID 157055906

C59H70BF4N2O8 — CID 157055906

IUPAC—
SMILESCC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.[B]
InChIInChI=1S/C33H41F2NO4.C26H29F2NO4.B/c1-21(2)29-20-28(22-8-12-24(34)13-9-22)31(23-10-14-25(35)15-11-23)36(29)17-16-26-18-27(39-33(6,7)38-26)19-30(37)40-32(3,4)5;1-16(2)24-15-23(17-3-7-19(27)8-4-17)26(18-5-9-20(28)10-6-18)29(24)12-11-21(30)13-22(31)14-25(32)33;/h8-15,20-21,26-27H,16-19H2,1-7H3;3-10,15-16,21-22,30-31H,11-14H2,1-2H3,(H,32,33);/t26-,27-;21-,22-;/m11./s1
InChIKeyZGPYPZNIFMYSRK-IVLLFVIXSA-N
MW1022.02 g/mol
LogP13.08
Rot. Bonds18

About CID 157055906

CID 157055906 (PubChem CID 157055906) has the molecular formula C59H70BF4N2O8 and a molecular weight of 1022.02 g/mol.

Molecular Properties

Compound NameCID 157055906
PubChem CID157055906
Molecular FormulaC59H70BF4N2O8
Molecular Weight1022.02 g/mol
Exact Mass1021.52
IUPAC Name—
SMILESCC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.[B]
InChIInChI=1S/C33H41F2NO4.C26H29F2NO4.B/c1-21(2)29-20-28(22-8-12-24(34)13-9-22)31(23-10-14-25(35)15-11-23)36(29)17-16-26-18-27(39-33(6,7)38-26)19-30(37)40-32(3,4)5;1-16(2)24-15-23(17-3-7-19(27)8-4-17)26(18-5-9-20(28)10-6-18)29(24)12-11-21(30)13-22(31)14-25(32)33;/h8-15,20-21,26-27H,16-19H2,1-7H3;3-10,15-16,21-22,30-31H,11-14H2,1-2H3,(H,32,33);/t26-,27-;21-,22-;/m11./s1
InChIKeyZGPYPZNIFMYSRK-IVLLFVIXSA-N
XLogP13.08
TPSA132.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.02
LogP ≤ 513.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 157055906 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

calcium;tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;methane;dihydroxide
CID 159102513
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 71019865
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;methane
CID 158563971
tert-butyl 2-[(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 122463320
ethyl 2-[(2R,4R)-2-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-1,5-dioxaspiro[5.5]undecan-4-yl]acetate
CID 66842325
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158338092
tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2-[2-(4-fluorophenyl)-2-oxo-1-phenylethyl]-4-methyl-3-oxo-N-phenylpentanamide
CID 160510725
benzyl 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 68930835
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 169440636
tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 99652309
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71777398
tert-butyl 2-[6-[2-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 75212890

Frequently Asked Questions

What is the IUPAC name of CID 157055906?
The IUPAC name of CID 157055906 (CID 157055906) is not available.
What is the SMILES notation for CID 157055906?
The canonical SMILES for CID 157055906 is CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.[B].
What is the InChIKey of CID 157055906?
The InChIKey is ZGPYPZNIFMYSRK-IVLLFVIXSA-N. The full InChI is InChI=1S/C33H41F2NO4.C26H29F2NO4.B/c1-21(2)29-20-28(22-8-12-24(34)13-9-22)31(23-10-14-25(35)15-11-23)36(29)17-16-26-18-27(39-33(6,7)38-26)19-30(37)40-32(3,4)5;1-16(2)24-15-23(17-3-7-19(27)8-4-17)26(18-5-9-20(28)10-6-18)29(24)12-11-21(30)13-22(31)14-25(32)33;/h8-15,20-21,26-27H,16-19H2,1-7H3;3-10,15-16,21-22,30-31H,11-14H2,1-2H3,(H,32,33);/t26-,27-;21-,22-;/m11./s1.
What are the key properties of CID 157055906?
CID 157055906 has a molecular weight of 1022.02 g/mol, XLogP of 13.08, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157055906 is sourced from PubChem (CID 157055906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).