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

C35H48Cl2N4O6 — CID 137398319

IUPACtert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1CCC[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/C35H48Cl2N4O6/c1-9-10-11-13-21-14-12-15-25(21)46-33(44)40-28(34(3,4)5)31(42)41-19-26(20(2)27(41)32(43)47-35(6,7)8)45-30-29(37)38-23-17-16-22(36)18-24(23)39-30/h9,16-18,20-21,25-28H,1,10-15,19H2,2-8H3,(H,40,44)/t20-,21-,25-,26+,27+,28-/m1/s1
InChIKeyJSNBFTXKVDJXKH-XEHFQQOVSA-N
MW691.70 g/mol
LogP7.54
Rot. Bonds10

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

tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate (PubChem CID 137398319) has the molecular formula C35H48Cl2N4O6 and a molecular weight of 691.70 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]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-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate
PubChem CID137398319
Molecular FormulaC35H48Cl2N4O6
Molecular Weight691.70 g/mol
Exact Mass690.30
IUPAC Nametert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1CCC[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/C35H48Cl2N4O6/c1-9-10-11-13-21-14-12-15-25(21)46-33(44)40-28(34(3,4)5)31(42)41-19-26(20(2)27(41)32(43)47-35(6,7)8)45-30-29(37)38-23-17-16-22(36)18-24(23)39-30/h9,16-18,20-21,25-28H,1,10-15,19H2,2-8H3,(H,40,44)/t20-,21-,25-,26+,27+,28-/m1/s1
InChIKeyJSNBFTXKVDJXKH-XEHFQQOVSA-N
XLogP7.54
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 57.54
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-[[(1R,2R)-2-pent-4-enylcyclopentyl]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-[[(1R,2R)-2-pent-4-enylcyclopentyl]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-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate (CID 137398319) is tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]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-[[(1R,2R)-2-pent-4-enylcyclopentyl]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-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate is C=CCCC[C@@H]1CCC[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-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate?
The InChIKey is JSNBFTXKVDJXKH-XEHFQQOVSA-N. The full InChI is InChI=1S/C35H48Cl2N4O6/c1-9-10-11-13-21-14-12-15-25(21)46-33(44)40-28(34(3,4)5)31(42)41-19-26(20(2)27(41)32(43)47-35(6,7)8)45-30-29(37)38-23-17-16-22(36)18-24(23)39-30/h9,16-18,20-21,25-28H,1,10-15,19H2,2-8H3,(H,40,44)/t20-,21-,25-,26+,27+,28-/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-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate?
tert-butyl (2S,3S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate has a molecular weight of 691.70 g/mol, XLogP of 7.54, 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-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 137398319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).