CID 158895694

C121H186Cl3N9O22 — CID 158895694

IUPAC—
SMILESC.C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)[C@@H](CC)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[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.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC[C@@H]1C(Oc2nc3cc(OC)ccc3nc2Cl)CN(Cl)[C@@H]1C(=O)OC(C)(C)C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C41H57N3O7.C39H54ClN3O7.C20H25Cl2N3O4.C19H30O4.2CH4.6H2/c1-11-14-15-16-27-28-19-24(28)20-33(27)49-35(45)22-29(40(4,5)6)38(46)44-23-34(26(12-2)36(44)39(47)51-41(7,8)9)50-37-30(13-3)42-31-18-17-25(48-10)21-32(31)43-37;1-10-12-13-14-25-26-17-22(26)18-30(25)48-32(44)20-27(38(3,4)5)36(45)43-21-31(24(11-2)33(43)37(46)50-39(6,7)8)49-35-34(40)41-28-16-15-23(47-9)19-29(28)42-35;1-6-12-15(10-25(22)16(12)19(26)29-20(2,3)4)28-18-17(21)23-13-8-7-11(27-5)9-14(13)24-18;1-5-6-7-8-13-14-9-12(14)10-16(13)23-17(20)11-15(18(21)22)19(2,3)4;;;;;;;;/h11,13,17-18,21,24,26-29,33-34,36H,1,3,12,14-16,19-20,22-23H2,2,4-10H3;10,15-16,19,22,24-27,30-31,33H,1,11-14,17-18,20-21H2,2-9H3;7-9,12,15-16H,6,10H2,1-5H3;5,12-16H,1,6-11H2,2-4H3,(H,21,22);2*1H4;6*1H/t24-,26+,27+,28-,29+,33+,34-,36-;22-,24+,25+,26-,27+,30+,31-,33-;12-,15?,16+;12-,13+,14-,15+,16+;;;;;;;;/m0010......../s1/i;;;;;;6*1+1D
InChIKeyJEULZCNUSLGLQL-XACRQYQJSA-N
MW2237.29 g/mol
LogP26.22
Rot. Bonds40

About CID 158895694

CID 158895694 (PubChem CID 158895694) has the molecular formula C121H186Cl3N9O22 and a molecular weight of 2237.29 g/mol.

Molecular Properties

Compound NameCID 158895694
PubChem CID158895694
Molecular FormulaC121H186Cl3N9O22
Molecular Weight2237.29 g/mol
Exact Mass2234.35
IUPAC Name—
SMILESC.C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)[C@@H](CC)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[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.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC[C@@H]1C(Oc2nc3cc(OC)ccc3nc2Cl)CN(Cl)[C@@H]1C(=O)OC(C)(C)C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C41H57N3O7.C39H54ClN3O7.C20H25Cl2N3O4.C19H30O4.2CH4.6H2/c1-11-14-15-16-27-28-19-24(28)20-33(27)49-35(45)22-29(40(4,5)6)38(46)44-23-34(26(12-2)36(44)39(47)51-41(7,8)9)50-37-30(13-3)42-31-18-17-25(48-10)21-32(31)43-37;1-10-12-13-14-25-26-17-22(26)18-30(25)48-32(44)20-27(38(3,4)5)36(45)43-21-31(24(11-2)33(43)37(46)50-39(6,7)8)49-35-34(40)41-28-16-15-23(47-9)19-29(28)42-35;1-6-12-15(10-25(22)16(12)19(26)29-20(2,3)4)28-18-17(21)23-13-8-7-11(27-5)9-14(13)24-18;1-5-6-7-8-13-14-9-12(14)10-16(13)23-17(20)11-15(18(21)22)19(2,3)4;;;;;;;;/h11,13,17-18,21,24,26-29,33-34,36H,1,3,12,14-16,19-20,22-23H2,2,4-10H3;10,15-16,19,22,24-27,30-31,33H,1,11-14,17-18,20-21H2,2-9H3;7-9,12,15-16H,6,10H2,1-5H3;5,12-16H,1,6-11H2,2-4H3,(H,21,22);2*1H4;6*1H/t24-,26+,27+,28-,29+,33+,34-,36-;22-,24+,25+,26-,27+,30+,31-,33-;12-,15?,16+;12-,13+,14-,15+,16+;;;;;;;;/m0010......../s1/i;;;;;;6*1+1D
InChIKeyJEULZCNUSLGLQL-XACRQYQJSA-N
XLogP26.22
TPSA371.68 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002237.29
LogP ≤ 526.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopentyl]oxyethyl]butanoyl]-3-ethylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopentyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate;methane;hydrochloride
CID 161128448
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 160576545
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129153817
CID 158292790
CID 158292790
CID 158241912
CID 158241912
tert-butyl (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-fluoro-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-fluoroquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-3-methylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1S,2R,3R,5S)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-fluoroquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;methane
CID 159077595
CID 158130793
CID 158130793
(2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylic acid;ditert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-1,2-dicarboxylate;methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-[(1R,2R)-1-methyl-2-pent-4-enylcyclopentyl]oxy-2-oxoethyl]butanoyl]-3-ethylpyrrolidine-2-carboxylate;methyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate;2,2,2-trifluoroacetaldehyde
CID 158453562
tert-butyl (1R,13E,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11,13-hexaene-30-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[[(1R,2S,3S,5R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxy]ethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate;(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxylic acid;methane
CID 159247641
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxylate
CID 90058352
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129058008
2-methylpropyl 1-[3,3-dimethyl-2-[(3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 123930799

Frequently Asked Questions

What is the IUPAC name of CID 158895694?
The IUPAC name of CID 158895694 (CID 158895694) is not available.
What is the SMILES notation for CID 158895694?
The canonical SMILES for CID 158895694 is C.C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)N1C[C@H](Oc2nc3cc(OC)ccc3nc2C=C)[C@@H](CC)[C@H]1C(=O)OC(C)(C)C)C(C)(C)C.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[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.C=CCCC[C@@H]1[C@H]2C[C@H]2C[C@H]1OC(=O)C[C@H](C(=O)O)C(C)(C)C.CC[C@@H]1C(Oc2nc3cc(OC)ccc3nc2Cl)CN(Cl)[C@@H]1C(=O)OC(C)(C)C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 158895694?
The InChIKey is JEULZCNUSLGLQL-XACRQYQJSA-N. The full InChI is InChI=1S/C41H57N3O7.C39H54ClN3O7.C20H25Cl2N3O4.C19H30O4.2CH4.6H2/c1-11-14-15-16-27-28-19-24(28)20-33(27)49-35(45)22-29(40(4,5)6)38(46)44-23-34(26(12-2)36(44)39(47)51-41(7,8)9)50-37-30(13-3)42-31-18-17-25(48-10)21-32(31)43-37;1-10-12-13-14-25-26-17-22(26)18-30(25)48-32(44)20-27(38(3,4)5)36(45)43-21-31(24(11-2)33(43)37(46)50-39(6,7)8)49-35-34(40)41-28-16-15-23(47-9)19-29(28)42-35;1-6-12-15(10-25(22)16(12)19(26)29-20(2,3)4)28-18-17(21)23-13-8-7-11(27-5)9-14(13)24-18;1-5-6-7-8-13-14-9-12(14)10-16(13)23-17(20)11-15(18(21)22)19(2,3)4;;;;;;;;/h11,13,17-18,21,24,26-29,33-34,36H,1,3,12,14-16,19-20,22-23H2,2,4-10H3;10,15-16,19,22,24-27,30-31,33H,1,11-14,17-18,20-21H2,2-9H3;7-9,12,15-16H,6,10H2,1-5H3;5,12-16H,1,6-11H2,2-4H3,(H,21,22);2*1H4;6*1H/t24-,26+,27+,28-,29+,33+,34-,36-;22-,24+,25+,26-,27+,30+,31-,33-;12-,15?,16+;12-,13+,14-,15+,16+;;;;;;;;/m0010......../s1/i;;;;;;6*1+1D.
What are the key properties of CID 158895694?
CID 158895694 has a molecular weight of 2237.29 g/mol, XLogP of 26.22, 40 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158895694 is sourced from PubChem (CID 158895694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).