tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate

C36H48Cl2N4O6 — CID 90058314

IUPACtert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(Cl)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H48Cl2N4O6/c1-9-10-11-12-22-23-15-20(23)16-26(22)47-34(45)41-29(35(3,4)5)32(43)42-18-27(19(2)28(42)33(44)48-36(6,7)8)46-31-30(38)39-24-14-13-21(37)17-25(24)40-31/h9,13-14,17,19-20,22-23,26-29H,1,10-12,15-16,18H2,2-8H3,(H,41,45)/t19-,20+,22-,23+,26-,27+,28+,29-/m1/s1
InChIKeyXYCBGRHUFKKAKO-KHKHXJOISA-N
MW703.71 g/mol
LogP7.39
Rot. Bonds10

About tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate

tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate (PubChem CID 90058314) has the molecular formula C36H48Cl2N4O6 and a molecular weight of 703.71 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate
PubChem CID90058314
Molecular FormulaC36H48Cl2N4O6
Molecular Weight703.71 g/mol
Exact Mass702.30
IUPAC Nametert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(Cl)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H48Cl2N4O6/c1-9-10-11-12-22-23-15-20(23)16-26(22)47-34(45)41-29(35(3,4)5)32(43)42-18-27(19(2)28(42)33(44)48-36(6,7)8)46-31-30(38)39-24-14-13-21(37)17-25(24)40-31/h9,13-14,17,19-20,22-23,26-29H,1,10-12,15-16,18H2,2-8H3,(H,41,45)/t19-,20+,22-,23+,26-,27+,28+,29-/m1/s1
InChIKeyXYCBGRHUFKKAKO-KHKHXJOISA-N
XLogP7.39
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.71
LogP ≤ 57.39
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 tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate (CID 90058314) is tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate is C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(Cl)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate?
The InChIKey is XYCBGRHUFKKAKO-KHKHXJOISA-N. The full InChI is InChI=1S/C36H48Cl2N4O6/c1-9-10-11-12-22-23-15-20(23)16-26(22)47-34(45)41-29(35(3,4)5)32(43)42-18-27(19(2)28(42)33(44)48-36(6,7)8)46-31-30(38)39-24-14-13-21(37)17-25(24)40-31/h9,13-14,17,19-20,22-23,26-29H,1,10-12,15-16,18H2,2-8H3,(H,41,45)/t19-,20+,22-,23+,26-,27+,28+,29-/m1/s1.
What are the key properties of tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate?
tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate has a molecular weight of 703.71 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90058314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).