methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate

C34H43FN4O6 — CID 129014295

IUPACmethyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
SMILESC=CCCC[C@H]1[C@H](OC(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4cc(F)ccc4nc3C=C)C[C@H]2C(=O)OC)C(C)(C)C)CC2C[C@@H]21
InChIInChI=1S/C34H43FN4O6/c1-7-9-10-11-22-23-14-19(23)15-28(22)45-33(42)38-29(34(3,4)5)31(40)39-18-21(17-27(39)32(41)43-6)44-30-24(8-2)36-25-13-12-20(35)16-26(25)37-30/h7-8,12-13,16,19,21-23,27-29H,1-2,9-11,14-15,17-18H2,3-6H3,(H,38,42)/t19?,21-,22-,23+,27+,28-,29-/m1/s1
InChIKeyZDUPWLAMPWELKF-JDDDALDTSA-N
MW622.74 g/mol
LogP5.45
Rot. Bonds11

About methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate (PubChem CID 129014295) has the molecular formula C34H43FN4O6 and a molecular weight of 622.74 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
PubChem CID129014295
Molecular FormulaC34H43FN4O6
Molecular Weight622.74 g/mol
Exact Mass622.32
IUPAC Namemethyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
SMILESC=CCCC[C@H]1[C@H](OC(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4cc(F)ccc4nc3C=C)C[C@H]2C(=O)OC)C(C)(C)C)CC2C[C@@H]21
InChIInChI=1S/C34H43FN4O6/c1-7-9-10-11-22-23-14-19(23)15-28(22)45-33(42)38-29(34(3,4)5)31(40)39-18-21(17-27(39)32(41)43-6)44-30-24(8-2)36-25-13-12-20(35)16-26(25)37-30/h7-8,12-13,16,19,21-23,27-29H,1-2,9-11,14-15,17-18H2,3-6H3,(H,38,42)/t19?,21-,22-,23+,27+,28-,29-/m1/s1
InChIKeyZDUPWLAMPWELKF-JDDDALDTSA-N
XLogP5.45
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate (CID 129014295) is methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate is C=CCCC[C@H]1[C@H](OC(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4cc(F)ccc4nc3C=C)C[C@H]2C(=O)OC)C(C)(C)C)CC2C[C@@H]21.
What is the InChIKey of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is ZDUPWLAMPWELKF-JDDDALDTSA-N. The full InChI is InChI=1S/C34H43FN4O6/c1-7-9-10-11-22-23-14-19(23)15-28(22)45-33(42)38-29(34(3,4)5)31(40)39-18-21(17-27(39)32(41)43-6)44-30-24(8-2)36-25-13-12-20(35)16-26(25)37-30/h7-8,12-13,16,19,21-23,27-29H,1-2,9-11,14-15,17-18H2,3-6H3,(H,38,42)/t19?,21-,22-,23+,27+,28-,29-/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 622.74 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 129014295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).