N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide

C30H34N4O4 — CID 56996151

IUPACN-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C30H34N4O4/c1-30(2,38)14-13-22(28(31)36)17-27(35)25(16-19-11-12-20-7-3-4-8-21(20)15-19)34-29(37)26-18-32-23-9-5-6-10-24(23)33-26/h3-12,15,18,22,25,27,35,38H,13-14,16-17H2,1-2H3,(H2,31,36)(H,34,37)/t22-,25+,27+/m1/s1
InChIKeyZKUSTUAYYIVLRL-PWMMPXSUSA-N
MW514.63 g/mol
LogP3.53
Rot. Bonds11

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

N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide (PubChem CID 56996151) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
PubChem CID56996151
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC NameN-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
SMILESCC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C30H34N4O4/c1-30(2,38)14-13-22(28(31)36)17-27(35)25(16-19-11-12-20-7-3-4-8-21(20)15-19)34-29(37)26-18-32-23-9-5-6-10-24(23)33-26/h3-12,15,18,22,25,27,35,38H,13-14,16-17H2,1-2H3,(H2,31,36)(H,34,37)/t22-,25+,27+/m1/s1
InChIKeyZKUSTUAYYIVLRL-PWMMPXSUSA-N
XLogP3.53
TPSA138.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-[3-(trifluoromethoxy)phenyl]nonan-2-yl]quinoxaline-2-carboxamide
CID 57217920
N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 57012011
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
CID 87964340
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
N-[(2S,3S,5S)-5-carbamoyl-3-hydroxy-1-phenyl-6-propylnonan-2-yl]quinoxaline-2-carboxamide
CID 57100835
[(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-phenylnonan-2-yl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 21345642
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-[(2S,3S,5S)-6-amino-5-cycloheptyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
CID 57143878
[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-phenylnonan-2-yl] quinoline-2-carboxylate
CID 142644185
N-[5-[(acetylhydrazinylidene)methyl]-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl]quinoxaline-2-carboxamide
CID 90937784
N-[6-amino-1-(3-fluorophenyl)-6-oxohexan-2-yl]quinoxaline-2-carboxamide;2-methylbutan-2-ol
CID 143143492

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide (CID 56996151) is N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide is CC(C)(O)CC[C@H](C[C@H](O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cnc2ccccc2n1)C(N)=O.
What is the InChIKey of N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is ZKUSTUAYYIVLRL-PWMMPXSUSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-30(2,38)14-13-22(28(31)36)17-27(35)25(16-19-11-12-20-7-3-4-8-21(20)15-19)34-29(37)26-18-32-23-9-5-6-10-24(23)33-26/h3-12,15,18,22,25,27,35,38H,13-14,16-17H2,1-2H3,(H2,31,36)(H,34,37)/t22-,25+,27+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide?
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 3.53, 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-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 56996151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).