CID 157235567

C46H46BF3N5O8 — CID 157235567

IUPAC—
SMILESN[C@H]1CC(=O)NC1c1ccc(F)cc1.O=C1C[C@H](C(=O)O)C(c2ccc(F)cc2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)C(c2ccc(F)cc2)N1.OCc1ccccc1.[B]
InChIInChI=1S/C18H17FN2O3.C11H10FNO3.C10H11FN2O.C7H8O.B/c19-14-8-6-13(7-9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-4-2-1-3-5-12;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;/h1-9,15,17H,10-11H2,(H,20,23)(H,21,22);1-4,8,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;/t15-,17?;2*8-,10?;;/m000../s1
InChIKeyJLERKOBGPCRSIE-ZKBYJFDCSA-N
MW864.71 g/mol
LogP5.28
Rot. Bonds8

About CID 157235567

CID 157235567 (PubChem CID 157235567) has the molecular formula C46H46BF3N5O8 and a molecular weight of 864.71 g/mol.

Molecular Properties

Compound NameCID 157235567
PubChem CID157235567
Molecular FormulaC46H46BF3N5O8
Molecular Weight864.71 g/mol
Exact Mass864.34
IUPAC Name—
SMILESN[C@H]1CC(=O)NC1c1ccc(F)cc1.O=C1C[C@H](C(=O)O)C(c2ccc(F)cc2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)C(c2ccc(F)cc2)N1.OCc1ccccc1.[B]
InChIInChI=1S/C18H17FN2O3.C11H10FNO3.C10H11FN2O.C7H8O.B/c19-14-8-6-13(7-9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-4-2-1-3-5-12;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;/h1-9,15,17H,10-11H2,(H,20,23)(H,21,22);1-4,8,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;/t15-,17?;2*8-,10?;;/m000../s1
InChIKeyJLERKOBGPCRSIE-ZKBYJFDCSA-N
XLogP5.28
TPSA209.18 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.71
LogP ≤ 55.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S,8S,10S,13S)-3-amino-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadecane-8,10-dicarboxylic acid;carbon dioxide;dibenzyl (3S,8S,10S,13S)-3-(benzylamino)-2,12-dioxo-1,11-diazabicyclo[11.3.0]hexadec-5-ene-8,10-dicarboxylate;dibenzyl (2S,4R)-2-[[(2S)-1-[(2R)-2-(phenylmethoxycarbonylamino)pent-4-enoyl]pyrrolidine-2-carbonyl]amino]-4-prop-2-enylpentanedioate;2,2,2-trifluoroacetic acid
CID 123792296
CID 157229182
CID 157229182
(3S,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;bis((3R,4S)-4-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid);bis((1R)-1-phenylethanamine)
CID 158030062
(4S,5R)-4-amino-3,3-dimethyl-5-phenylpyrrolidin-2-one;benzyl N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate;cyclopropanecarboxylic acid;N-[(2R,3S)-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 158070604
(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
(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 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 158327772
CID 158780243
CID 158780243
CID 159036866
CID 159036866
CID 161511308
CID 161511308
CID 161513559
CID 161513559
CID 161543204
CID 161543204
CID 164980285
CID 164980285

Frequently Asked Questions

What is the IUPAC name of CID 157235567?
The IUPAC name of CID 157235567 (CID 157235567) is not available.
What is the SMILES notation for CID 157235567?
The canonical SMILES for CID 157235567 is N[C@H]1CC(=O)NC1c1ccc(F)cc1.O=C1C[C@H](C(=O)O)C(c2ccc(F)cc2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)C(c2ccc(F)cc2)N1.OCc1ccccc1.[B].
What is the InChIKey of CID 157235567?
The InChIKey is JLERKOBGPCRSIE-ZKBYJFDCSA-N. The full InChI is InChI=1S/C18H17FN2O3.C11H10FNO3.C10H11FN2O.C7H8O.B/c19-14-8-6-13(7-9-14)17-15(10-16(22)21-17)20-18(23)24-11-12-4-2-1-3-5-12;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;/h1-9,15,17H,10-11H2,(H,20,23)(H,21,22);1-4,8,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;/t15-,17?;2*8-,10?;;/m000../s1.
What are the key properties of CID 157235567?
CID 157235567 has a molecular weight of 864.71 g/mol, XLogP of 5.28, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157235567 is sourced from PubChem (CID 157235567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).