[(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate

C36H53F3N4O6 — CID 129058003

IUPAC[(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate
SMILESCC[C@@H]1CCN(C(=O)C(CCC(C)(C)C)NC(=O)OC2CCC[C@H]2CCCCCC2Nc3ccc(OC(F)(F)F)cc3NC2=O)C1C(C)=O
InChIInChI=1S/C36H53F3N4O6/c1-6-23-18-20-43(31(23)22(2)44)33(46)28(17-19-35(3,4)5)42-34(47)48-30-14-10-12-24(30)11-8-7-9-13-27-32(45)41-29-21-25(49-36(37,38)39)15-16-26(29)40-27/h15-16,21,23-24,27-28,30-31,40H,6-14,17-20H2,1-5H3,(H,41,45)(H,42,47)/t23-,24-,27?,28?,30?,31?/m1/s1
InChIKeyZCNMVUMADQEJPL-JKHOFQEYSA-N
MW694.84 g/mol
LogP7.57
Rot. Bonds14

About [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate

[(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate (PubChem CID 129058003) has the molecular formula C36H53F3N4O6 and a molecular weight of 694.84 g/mol. Its IUPAC name is [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name[(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate
PubChem CID129058003
Molecular FormulaC36H53F3N4O6
Molecular Weight694.84 g/mol
Exact Mass694.39
IUPAC Name[(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate
SMILESCC[C@@H]1CCN(C(=O)C(CCC(C)(C)C)NC(=O)OC2CCC[C@H]2CCCCCC2Nc3ccc(OC(F)(F)F)cc3NC2=O)C1C(C)=O
InChIInChI=1S/C36H53F3N4O6/c1-6-23-18-20-43(31(23)22(2)44)33(46)28(17-19-35(3,4)5)42-34(47)48-30-14-10-12-24(30)11-8-7-9-13-27-32(45)41-29-21-25(49-36(37,38)39)15-16-26(29)40-27/h15-16,21,23-24,27-28,30-31,40H,6-14,17-20H2,1-5H3,(H,41,45)(H,42,47)/t23-,24-,27?,28?,30?,31?/m1/s1
InChIKeyZCNMVUMADQEJPL-JKHOFQEYSA-N
XLogP7.57
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate?
The IUPAC name of [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate (CID 129058003) is [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate?
The canonical SMILES for [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate is CC[C@@H]1CCN(C(=O)C(CCC(C)(C)C)NC(=O)OC2CCC[C@H]2CCCCCC2Nc3ccc(OC(F)(F)F)cc3NC2=O)C1C(C)=O.
What is the InChIKey of [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate?
The InChIKey is ZCNMVUMADQEJPL-JKHOFQEYSA-N. The full InChI is InChI=1S/C36H53F3N4O6/c1-6-23-18-20-43(31(23)22(2)44)33(46)28(17-19-35(3,4)5)42-34(47)48-30-14-10-12-24(30)11-8-7-9-13-27-32(45)41-29-21-25(49-36(37,38)39)15-16-26(29)40-27/h15-16,21,23-24,27-28,30-31,40H,6-14,17-20H2,1-5H3,(H,41,45)(H,42,47)/t23-,24-,27?,28?,30?,31?/m1/s1.
What are the key properties of [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate?
[(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate has a molecular weight of 694.84 g/mol, XLogP of 7.57, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-[3-oxo-6-(trifluoromethoxy)-2,4-dihydro-1H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[1-[(3R)-2-acetyl-3-ethylpyrrolidin-1-yl]-5,5-dimethyl-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 129058003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).