tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate

C36H51ClN4O7 — CID 146047175

IUPACtert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
SMILESC=CCCCC1CC1(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](CC)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H51ClN4O7/c1-11-13-14-15-21-19-36(21,9)48-33(44)40-28(34(3,4)5)31(42)41-20-26(23(12-2)27(41)32(43)47-35(6,7)8)46-30-29(37)38-24-17-16-22(45-10)18-25(24)39-30/h11,16-18,21,23,26-28H,1,12-15,19-20H2,2-10H3,(H,40,44)/t21?,23-,26+,27+,28-,36?/m1/s1
InChIKeyIUQRUQJXIQWRQF-KYBDLAEPSA-N
MW687.28 g/mol
LogP6.89
Rot. Bonds12

About tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate

tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (PubChem CID 146047175) has the molecular formula C36H51ClN4O7 and a molecular weight of 687.28 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
PubChem CID146047175
Molecular FormulaC36H51ClN4O7
Molecular Weight687.28 g/mol
Exact Mass686.34
IUPAC Nametert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
SMILESC=CCCCC1CC1(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](CC)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H51ClN4O7/c1-11-13-14-15-21-19-36(21,9)48-33(44)40-28(34(3,4)5)31(42)41-20-26(23(12-2)27(41)32(43)47-35(6,7)8)46-30-29(37)38-24-17-16-22(45-10)18-25(24)39-30/h11,16-18,21,23,26-28H,1,12-15,19-20H2,2-10H3,(H,40,44)/t21?,23-,26+,27+,28-,36?/m1/s1
InChIKeyIUQRUQJXIQWRQF-KYBDLAEPSA-N
XLogP6.89
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.28
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate (CID 146047175) is tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate is C=CCCCC1CC1(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2Cl)[C@@H](CC)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?
The InChIKey is IUQRUQJXIQWRQF-KYBDLAEPSA-N. The full InChI is InChI=1S/C36H51ClN4O7/c1-11-13-14-15-21-19-36(21,9)48-33(44)40-28(34(3,4)5)31(42)41-20-26(23(12-2)27(41)32(43)47-35(6,7)8)46-30-29(37)38-24-17-16-22(45-10)18-25(24)39-30/h11,16-18,21,23,26-28H,1,12-15,19-20H2,2-10H3,(H,40,44)/t21?,23-,26+,27+,28-,36?/m1/s1.
What are the key properties of tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate?
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate has a molecular weight of 687.28 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 146047175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).