[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate

C30H36FN5O8 — CID 90933357

IUPAC[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate
SMILESCC(C)(O)CC[C@H](CCOC(=O)O[C@H](OC(=O)CN)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C30H36FN5O8/c1-30(2,41)12-10-19(26(33)38)11-13-42-29(40)44-28(43-25(37)16-32)23(15-18-6-5-7-20(31)14-18)36-27(39)24-17-34-21-8-3-4-9-22(21)35-24/h3-9,14,17,19,23,28,41H,10-13,15-16,32H2,1-2H3,(H2,33,38)(H,36,39)/t19-,23+,28+/m1/s1
InChIKeyIVWSUSMHBZXOEZ-LEBAXDHQSA-N
MW613.64 g/mol
LogP2.13
Rot. Bonds15

About [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate

[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate (PubChem CID 90933357) has the molecular formula C30H36FN5O8 and a molecular weight of 613.64 g/mol. Its IUPAC name is [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate.

Molecular Properties

Compound Name[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate
PubChem CID90933357
Molecular FormulaC30H36FN5O8
Molecular Weight613.64 g/mol
Exact Mass613.25
IUPAC Name[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate
SMILESCC(C)(O)CC[C@H](CCOC(=O)O[C@H](OC(=O)CN)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O
InChIInChI=1S/C30H36FN5O8/c1-30(2,41)12-10-19(26(33)38)11-13-42-29(40)44-28(43-25(37)16-32)23(15-18-6-5-7-20(31)14-18)36-27(39)24-17-34-21-8-3-4-9-22(21)35-24/h3-9,14,17,19,23,28,41H,10-13,15-16,32H2,1-2H3,(H2,33,38)(H,36,39)/t19-,23+,28+/m1/s1
InChIKeyIVWSUSMHBZXOEZ-LEBAXDHQSA-N
XLogP2.13
TPSA206.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate with MolForge

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Related Compounds

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
bis[(2S,3R,5R)-5-carbamoyl-1-(3-fluorophenyl)-8-hydroxy-8-methyl-2-(quinoxaline-2-carbonylamino)nonan-3-yl] sulfate
CID 87964340
N-[(2S,3S,5R)-5-carbamoyl-3,8-dihydroxy-8-methyl-1-naphthalen-2-ylnonan-2-yl]quinoxaline-2-carboxamide
CID 56996151
N-[6-amino-1-(3-fluorophenyl)-6-oxohexan-2-yl]quinoxaline-2-carboxamide;2-methylbutan-2-ol
CID 143143492
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)-8-fluoro-1-(3-fluorophenyl)-3-hydroxy-5-(1H-imidazol-2-yl)-8-methylnonan-2-yl]quinoxaline-2-carboxamide
CID 10164373
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-[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-[(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)-1-aminopropan-2-yl]quinoxaline-2-carboxamide
CID 120507243

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate?
The IUPAC name of [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate (CID 90933357) is [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate.
What is the SMILES notation for [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate?
The canonical SMILES for [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate is CC(C)(O)CC[C@H](CCOC(=O)O[C@H](OC(=O)CN)[C@H](Cc1cccc(F)c1)NC(=O)c1cnc2ccccc2n1)C(N)=O.
What is the InChIKey of [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate?
The InChIKey is IVWSUSMHBZXOEZ-LEBAXDHQSA-N. The full InChI is InChI=1S/C30H36FN5O8/c1-30(2,41)12-10-19(26(33)38)11-13-42-29(40)44-28(43-25(37)16-32)23(15-18-6-5-7-20(31)14-18)36-27(39)24-17-34-21-8-3-4-9-22(21)35-24/h3-9,14,17,19,23,28,41H,10-13,15-16,32H2,1-2H3,(H2,33,38)(H,36,39)/t19-,23+,28+/m1/s1.
What are the key properties of [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate?
[(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate has a molecular weight of 613.64 g/mol, XLogP of 2.13, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[(3R)-3-carbamoyl-6-hydroxy-6-methylheptoxy]carbonyloxy-3-(3-fluorophenyl)-2-(quinoxaline-2-carbonylamino)propyl] 2-aminoacetate is sourced from PubChem (CID 90933357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).