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

C34H46N4O7 — CID 144871868

IUPACmethyl (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
SMILESC=CCCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)C(NC(=O)O[C@@H]2C[C@H]2C/C=C\CC)C(C)(C)C)C1
InChIInChI=1S/C34H46N4O7/c1-8-10-12-13-21-17-28(21)45-33(41)37-29(34(3,4)5)31(39)38-20-23(19-27(38)32(40)43-7)44-30-25(14-11-9-2)35-24-16-15-22(42-6)18-26(24)36-30/h9-10,12,15-16,18,21,23,27-29H,2,8,11,13-14,17,19-20H2,1,3-7H3,(H,37,41)/b12-10-/t21-,23-,27+,28-,29?/m1/s1
InChIKeyRSRCEVBCIFISPD-OOFWCUNGSA-N
MW622.76 g/mol
LogP5.16
Rot. Bonds13

About 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

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 (PubChem CID 144871868) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID144871868
Molecular FormulaC34H46N4O7
Molecular Weight622.76 g/mol
Exact Mass622.34
IUPAC Namemethyl (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
SMILESC=CCCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)C(NC(=O)O[C@@H]2C[C@H]2C/C=C\CC)C(C)(C)C)C1
InChIInChI=1S/C34H46N4O7/c1-8-10-12-13-21-17-28(21)45-33(41)37-29(34(3,4)5)31(39)38-20-23(19-27(38)32(40)43-7)44-30-25(14-11-9-2)35-24-16-15-22(42-6)18-26(24)36-30/h9-10,12,15-16,18,21,23,27-29H,2,8,11,13-14,17,19-20H2,1,3-7H3,(H,37,41)/b12-10-/t21-,23-,27+,28-,29?/m1/s1
InChIKeyRSRCEVBCIFISPD-OOFWCUNGSA-N
XLogP5.16
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 78358296
(2S)-2-[[(1S,2S)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 134948483
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(2S,3R,5R)-3-pent-4-enyl-2-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 129014290
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2R)-3-iodo-3-methyl-2-[[(1R,2R,5R)-2-methyl-5-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 144710482
(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)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 129014185
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
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 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 77169299
(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 130182117
methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
CID 129014229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)C(NC(=O)O[C@@H]2C[C@H]2C/C=C\CC)C(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is RSRCEVBCIFISPD-OOFWCUNGSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-8-10-12-13-21-17-28(21)45-33(41)37-29(34(3,4)5)31(39)38-20-23(19-27(38)32(40)43-7)44-30-25(14-11-9-2)35-24-16-15-22(42-6)18-26(24)36-30/h9-10,12,15-16,18,21,23,27-29H,2,8,11,13-14,17,19-20H2,1,3-7H3,(H,37,41)/b12-10-/t21-,23-,27+,28-,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 622.76 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144871868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).