[(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate

C30H42F2N4O5 — CID 122576140

IUPAC[(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate
SMILESC=C[C@H](C)CCNC(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCC(F)(F)CCc1nc2ccc(OC)cc2[nH]c1=O)C(C)(C)C
InChIInChI=1S/C30H42F2N4O5/c1-7-18(2)12-15-33-27(38)25(29(3,4)5)36-28(39)41-24-16-19(24)10-13-30(31,32)14-11-22-26(37)35-23-17-20(40-6)8-9-21(23)34-22/h7-9,17-19,24-25H,1,10-16H2,2-6H3,(H,33,38)(H,35,37)(H,36,39)/t18-,19+,24+,25+/m0/s1
InChIKeyLNIMKQURVDFURR-NUQURWJTSA-N
MW576.69 g/mol
LogP5.14
Rot. Bonds14

About [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate

[(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 122576140) has the molecular formula C30H42F2N4O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID122576140
Molecular FormulaC30H42F2N4O5
Molecular Weight576.69 g/mol
Exact Mass576.31
IUPAC Name[(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate
SMILESC=C[C@H](C)CCNC(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCC(F)(F)CCc1nc2ccc(OC)cc2[nH]c1=O)C(C)(C)C
InChIInChI=1S/C30H42F2N4O5/c1-7-18(2)12-15-33-27(38)25(29(3,4)5)36-28(39)41-24-16-19(24)10-13-30(31,32)14-11-22-26(37)35-23-17-20(40-6)8-9-21(23)34-22/h7-9,17-19,24-25H,1,10-16H2,2-6H3,(H,33,38)(H,35,37)(H,36,39)/t18-,19+,24+,25+/m0/s1
InChIKeyLNIMKQURVDFURR-NUQURWJTSA-N
XLogP5.14
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate (CID 122576140) is [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate is C=C[C@H](C)CCNC(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCC(F)(F)CCc1nc2ccc(OC)cc2[nH]c1=O)C(C)(C)C.
What is the InChIKey of [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is LNIMKQURVDFURR-NUQURWJTSA-N. The full InChI is InChI=1S/C30H42F2N4O5/c1-7-18(2)12-15-33-27(38)25(29(3,4)5)36-28(39)41-24-16-19(24)10-13-30(31,32)14-11-22-26(37)35-23-17-20(40-6)8-9-21(23)34-22/h7-9,17-19,24-25H,1,10-16H2,2-6H3,(H,33,38)(H,35,37)(H,36,39)/t18-,19+,24+,25+/m0/s1.
What are the key properties of [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate?
[(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 576.69 g/mol, XLogP of 5.14, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[3,3-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[[(3R)-3-methylpent-4-enyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122576140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).