N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide

C26H31FN4O4 — CID 5311123

IUPACN-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C26H31FN4O4/c1-26(2,35)11-10-17(24(28)33)14-23(32)21(13-16-6-5-7-18(27)12-16)31-25(34)22-15-29-19-8-3-4-9-20(19)30-22/h3-9,12,15,17,21,23,32,35H,10-11,13-14H2,1-2H3,(H2,28,33)(H,31,34)/t17-,21+,23+/m1/s1
InChIKeyYEQJVHQCUDMXFG-FHZYATBESA-N
MW482.56 g/mol
LogP2.51
Rot. Bonds11

About N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide

N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide (PubChem CID 5311123) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide
PubChem CID5311123
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC NameN-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C26H31FN4O4/c1-26(2,35)11-10-17(24(28)33)14-23(32)21(13-16-6-5-7-18(27)12-16)31-25(34)22-15-29-19-8-3-4-9-20(19)30-22/h3-9,12,15,17,21,23,32,35H,10-11,13-14H2,1-2H3,(H2,28,33)(H,31,34)/t17-,21+,23+/m1/s1
InChIKeyYEQJVHQCUDMXFG-FHZYATBESA-N
XLogP2.51
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-{(1S)-1-[({(1S,2R)-1-Benzyl-3-[(3S,4aS,8aS)-3-[(tert-butylamino)carbonyl]octahydroisoquinolin-2(1H)-yl]-2-hydroxypropyl}amino)carbonyl]-2-methylpropyl}quinoxaline-2-carboxamide
CID 515896
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-[(3R)-oxolan-3-yl]-2-(quinoxalin-2-ylformamido)acetamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide
CID 515897
AHPBA 38a
CID 473135
(2R)-2-tert-butyl-N'-(1-ethylpropyl)-N-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-4-phenyl-butyl]butanediamide
CID 466618
(2R)-2-tert-butyl-N'-(1-ethylpropyl)-N-[(2R,3S)-2-hydroxy-3-[[(2S)-3-hydroxy-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-4-phenyl-butyl]butanediamide
CID 466622
(2R)-N-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoxaline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-2-tert-butyl-N'-(1-ethylpropyl)butanediamide
CID 5480855
N-[(2S,3S)-8-fluoro-5-(hydrazinecarbonyl)-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
CID 44309143
N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoline-3-carboxamide
CID 10049290
N-[(2S,3S,5R)-5-carbamoyl-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
CID 10049340
Quinoline-3-carboxylic acid ((1S,2S,4R)-1-cyclohexylmethyl-2-hydroxy-6-methyl-4-methylcarbamoyl-heptyl)-amide
CID 44308819
N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]quinoxaline-2-carboxamide
CID 44309074
N-[(2S,3S,5R)-6-amino-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 44309105

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide (CID 5311123) is N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide is CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O.
What is the InChIKey of N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is YEQJVHQCUDMXFG-FHZYATBESA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-26(2,35)11-10-17(24(28)33)14-23(32)21(13-16-6-5-7-18(27)12-16)31-25(34)22-15-29-19-8-3-4-9-20(19)30-22/h3-9,12,15,17,21,23,32,35H,10-11,13-14H2,1-2H3,(H2,28,33)(H,31,34)/t17-,21+,23+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide?
N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 482.56 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-5-carbamoyl-1-(3-fluorophenyl)-3,8-dihydroxy-8-methylnonan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 5311123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).