(2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid

C33H44F2N4O6 — CID 130237749

IUPAC(2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@@H]1C[C@H]1OC(=O)N[C@H](CN1C[C@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)CC=C)[C@@H](CC)[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C33H44F2N4O6/c1-8-11-19-15-24(19)45-31(42)38-26(32(4,5)6)18-39-17-25(21(10-3)27(39)30(40)41)44-29-28(33(34,35)14-9-2)36-22-13-12-20(43-7)16-23(22)37-29/h8-9,12-13,16,19,21,24-27H,1-2,10-11,14-15,17-18H2,3-7H3,(H,38,42)(H,40,41)/t19-,21-,24-,25+,26-,27+/m1/s1
InChIKeyXDYQZRACAXLKJA-RFUAFGCOSA-N
MW630.73 g/mol
LogP5.95
Rot. Bonds14

About (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid

(2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid (PubChem CID 130237749) has the molecular formula C33H44F2N4O6 and a molecular weight of 630.73 g/mol. Its IUPAC name is (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid
PubChem CID130237749
Molecular FormulaC33H44F2N4O6
Molecular Weight630.73 g/mol
Exact Mass630.32
IUPAC Name(2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@@H]1C[C@H]1OC(=O)N[C@H](CN1C[C@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)CC=C)[C@@H](CC)[C@H]1C(=O)O)C(C)(C)C
InChIInChI=1S/C33H44F2N4O6/c1-8-11-19-15-24(19)45-31(42)38-26(32(4,5)6)18-39-17-25(21(10-3)27(39)30(40)41)44-29-28(33(34,35)14-9-2)36-22-13-12-20(43-7)16-23(22)37-29/h8-9,12-13,16,19,21,24-27H,1-2,10-11,14-15,17-18H2,3-7H3,(H,38,42)(H,40,41)/t19-,21-,24-,25+,26-,27+/m1/s1
InChIKeyXDYQZRACAXLKJA-RFUAFGCOSA-N
XLogP5.95
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 118159959
1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 155885479
(2S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-2-[3,3-dimethyl-4-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 175926665
2-methylpropyl 1-[3,3-dimethyl-2-[(2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 123737963
methyl (2S,4R)-4-(3-but-3-enyl-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[[(1R,2R)-2-[(Z)-pent-2-enyl]cyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 144871868
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129153817
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxylate
CID 90058352
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129058008
2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 123930799
[(2S)-1-[(3R,4S)-3-[3-[1,1-difluoro-5-[(1R)-2-methylcyclopentyl]pentyl]-7-methoxyquinoxalin-2-yl]oxy-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 122576106
(2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 90367690
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 67304070

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid (CID 130237749) is (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid is C=CC[C@@H]1C[C@H]1OC(=O)N[C@H](CN1C[C@H](Oc2nc3cc(OC)ccc3nc2C(F)(F)CC=C)[C@@H](CC)[C@H]1C(=O)O)C(C)(C)C.
What is the InChIKey of (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is XDYQZRACAXLKJA-RFUAFGCOSA-N. The full InChI is InChI=1S/C33H44F2N4O6/c1-8-11-19-15-24(19)45-31(42)38-26(32(4,5)6)18-39-17-25(21(10-3)27(39)30(40)41)44-29-28(33(34,35)14-9-2)36-22-13-12-20(43-7)16-23(22)37-29/h8-9,12-13,16,19,21,24-27H,1-2,10-11,14-15,17-18H2,3-7H3,(H,38,42)(H,40,41)/t19-,21-,24-,25+,26-,27+/m1/s1.
What are the key properties of (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid?
(2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 630.73 g/mol, XLogP of 5.95, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-prop-2-enylcyclopropyl]oxycarbonylamino]butyl]-3-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130237749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).