bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate

C56H62F2N8O10 — CID 173204205

IUPACbis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate
SMILESCC(C)(O)CC[C@H](C[C@@H](OC(=O)C=CC(=O)O[C@H](C[C@@H](CCC(C)(C)O)C(N)=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C56H62F2N8O10/c1-55(2,73)23-21-35(51(59)69)29-47(43(27-33-11-9-13-37(57)25-33)65-53(71)45-31-61-39-15-5-7-17-41(39)63-45)75-49(67)19-20-50(68)76-48(30-36(52(60)70)22-24-56(3,4)74)44(28-34-12-10-14-38(58)26-34)66-54(72)46-32-62-40-16-6-8-18-42(40)64-46/h5-20,25-26,31-32,35-36,43-44,47-48,73-74H,21-24,27-30H2,1-4H3,(H2,59,69)(H2,60,70)(H,65,71)(H,66,72)/t35-,36-,43+,44+,47-,48-/m1/s1
InChIKeyGCELDVWDTMLVHW-JLQLJWEGSA-N
MW1045.15 g/mol
LogP5.70
Rot. Bonds26

About bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate

bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate (PubChem CID 173204205) has the molecular formula C56H62F2N8O10 and a molecular weight of 1045.15 g/mol. Its IUPAC name is bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate.

Molecular Properties

Compound Namebis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate
PubChem CID173204205
Molecular FormulaC56H62F2N8O10
Molecular Weight1045.15 g/mol
Exact Mass1044.46
IUPAC Namebis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate
SMILESCC(C)(O)CC[C@H](C[C@@H](OC(=O)C=CC(=O)O[C@H](C[C@@H](CCC(C)(C)O)C(N)=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C56H62F2N8O10/c1-55(2,73)23-21-35(51(59)69)29-47(43(27-33-11-9-13-37(57)25-33)65-53(71)45-31-61-39-15-5-7-17-41(39)63-45)75-49(67)19-20-50(68)76-48(30-36(52(60)70)22-24-56(3,4)74)44(28-34-12-10-14-38(58)26-34)66-54(72)46-32-62-40-16-6-8-18-42(40)64-46/h5-20,25-26,31-32,35-36,43-44,47-48,73-74H,21-24,27-30H2,1-4H3,(H2,59,69)(H2,60,70)(H,65,71)(H,66,72)/t35-,36-,43+,44+,47-,48-/m1/s1
InChIKeyGCELDVWDTMLVHW-JLQLJWEGSA-N
XLogP5.70
TPSA289.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.15
LogP ≤ 55.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
CID 87964340
[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate
CID 90933357
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
CID 56996151
N-[5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-[3-(trifluoromethoxy)phenyl]nonan-2-yl]quinoxaline-2-carboxamide
CID 57217920
N-[6-amino-1-(3-fluorophenyl)-6-oxohexan-2-yl]quinoxaline-2-carboxamide;2-methylbutan-2-ol
CID 143143492
N-[(2S,3S,5R)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide
CID 10164373
N-[5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-2-methylnonan-2-yl]quinoxaline-2-carboxamide
CID 91491512
N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 57012011
N-[(1S,2S,4R)-1-(5-chloro-1H-imidazol-2-yl)-7-fluoro-4-[(3-fluorophenyl)methyl]-2-hydroxy-7-methyloctyl]quinoxaline-2-carboxamide
CID 91031868
N-[(2S,3S,5S)-5-carbamoyl-3-hydroxy-1-phenyl-6-propylnonan-2-yl]quinoxaline-2-carboxamide
CID 57100835
N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
CID 90937784
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 21345642

Frequently Asked Questions

What is the IUPAC name of bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate?
The IUPAC name of bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate (CID 173204205) is bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate.
What is the SMILES notation for bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate?
The canonical SMILES for bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate is CC(C)(O)CC[C@H](C[C@@H](OC(=O)C=CC(=O)O[C@H](C[C@@H](CCC(C)(C)O)C(N)=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O.
What is the InChIKey of bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate?
The InChIKey is GCELDVWDTMLVHW-JLQLJWEGSA-N. The full InChI is InChI=1S/C56H62F2N8O10/c1-55(2,73)23-21-35(51(59)69)29-47(43(27-33-11-9-13-37(57)25-33)65-53(71)45-31-61-39-15-5-7-17-41(39)63-45)75-49(67)19-20-50(68)76-48(30-36(52(60)70)22-24-56(3,4)74)44(28-34-12-10-14-38(58)26-34)66-54(72)46-32-62-40-16-6-8-18-42(40)64-46/h5-20,25-26,31-32,35-36,43-44,47-48,73-74H,21-24,27-30H2,1-4H3,(H2,59,69)(H2,60,70)(H,65,71)(H,66,72)/t35-,36-,43+,44+,47-,48-/m1/s1.
What are the key properties of bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate?
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate has a molecular weight of 1045.15 g/mol, XLogP of 5.70, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] but-2-enedioate is sourced from PubChem (CID 173204205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).