2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate

C37H52ClFN4O6 — CID 129154467

IUPAC2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1[C@@H](C)[C@@H](C)C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(F)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OCC(C)C)C(C)(C)C
InChIInChI=1S/C37H52ClFN4O6/c1-10-11-12-13-25-22(5)21(4)16-28(25)49-36(46)42-31(37(7,8)9)34(44)43-18-29(23(6)30(43)35(45)47-19-20(2)3)48-33-32(38)40-26-15-14-24(39)17-27(26)41-33/h10,14-15,17,20-23,25,28-31H,1,11-13,16,18-19H2,2-9H3,(H,42,46)/t21-,22-,23+,25+,28+,29-,30-,31+/m0/s1
InChIKeyADVIZHRPEKOUSZ-SFPDEKBMSA-N
MW703.30 g/mol
LogP7.37
Rot. Bonds12

About 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate

2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate (PubChem CID 129154467) has the molecular formula C37H52ClFN4O6 and a molecular weight of 703.30 g/mol. Its IUPAC name is 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate
PubChem CID129154467
Molecular FormulaC37H52ClFN4O6
Molecular Weight703.30 g/mol
Exact Mass702.36
IUPAC Name2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate
SMILESC=CCCC[C@@H]1[C@@H](C)[C@@H](C)C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(F)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OCC(C)C)C(C)(C)C
InChIInChI=1S/C37H52ClFN4O6/c1-10-11-12-13-25-22(5)21(4)16-28(25)49-36(46)42-31(37(7,8)9)34(44)43-18-29(23(6)30(43)35(45)47-19-20(2)3)48-33-32(38)40-26-15-14-24(39)17-27(26)41-33/h10,14-15,17,20-23,25,28-31H,1,11-13,16,18-19H2,2-9H3,(H,42,46)/t21-,22-,23+,25+,28+,29-,30-,31+/m0/s1
InChIKeyADVIZHRPEKOUSZ-SFPDEKBMSA-N
XLogP7.37
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.30
LogP ≤ 57.37
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 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate (CID 129154467) is 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate is C=CCCC[C@@H]1[C@@H](C)[C@@H](C)C[C@H]1OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(F)ccc3nc2Cl)[C@@H](C)[C@H]1C(=O)OCC(C)C)C(C)(C)C.
What is the InChIKey of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate?
The InChIKey is ADVIZHRPEKOUSZ-SFPDEKBMSA-N. The full InChI is InChI=1S/C37H52ClFN4O6/c1-10-11-12-13-25-22(5)21(4)16-28(25)49-36(46)42-31(37(7,8)9)34(44)43-18-29(23(6)30(43)35(45)47-19-20(2)3)48-33-32(38)40-26-15-14-24(39)17-27(26)41-33/h10,14-15,17,20-23,25,28-31H,1,11-13,16,18-19H2,2-9H3,(H,42,46)/t21-,22-,23+,25+,28+,29-,30-,31+/m0/s1.
What are the key properties of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate?
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate has a molecular weight of 703.30 g/mol, XLogP of 7.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1R,2R,3S,4S)-3,4-dimethyl-2-pent-4-enylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 129154467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).