1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide

C120H153N13O16S3 — CID 160907924

IUPAC1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)cn1.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)C2CC3(CCCO3)C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cnn(C(C)C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
InChIInChI=1S/C41H53N3O6S.C40H51N5O5S.C39H49N5O5S/c1-27-10-14-34-29(19-27)8-5-16-40(34)25-44-23-31-11-13-33(31)36(48-3)9-4-7-28(2)24-51(47,43-39(46)32-21-41(22-32)17-6-18-50-41)42-38(45)30-12-15-37(49-26-40)35(44)20-30;1-26(2)45-22-32(20-41-45)39(47)43-51(48)23-28(4)8-6-10-36(49-5)33-14-12-31(33)21-44-24-40(17-7-9-29-18-27(3)11-15-34(29)40)25-50-37-16-13-30(19-35(37)44)38(46)42-51;1-5-44-22-31(20-40-44)38(46)42-50(47)23-27(3)8-6-10-35(48-4)32-14-12-30(32)21-43-24-39(17-7-9-28-18-26(2)11-15-33(28)39)25-49-36-16-13-29(19-34(36)43)37(45)41-50/h4,9-10,12,14-15,19-20,28,31-33,36H,5-8,11,13,16-18,21-26H2,1-3H3,(H,42,43,45,46,47);6,10-11,13,15-16,18-20,22,26,28,31,33,36H,7-9,12,14,17,21,23-25H2,1-5H3,(H,42,43,46,47,48);6,10-11,13,15-16,18-20,22,27,30,32,35H,5,7-9,12,14,17,21,23-25H2,1-4H3,(H,41,42,45,46,47)/b9-4+;2*10-6+/t28-,31-,32?,33+,36-,40-,41?,51?;28-,31-,33+,36-,40-,51?;27-,30-,32+,35-,39-,50?/m000/s1
InChIKeySQJSFDMHJNHPRQ-FHQQLGGWSA-N
MW2129.82 g/mol
LogP19.81
Rot. Bonds11

About 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide

1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 160907924) has the molecular formula C120H153N13O16S3 and a molecular weight of 2129.82 g/mol. Its IUPAC name is 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID160907924
Molecular FormulaC120H153N13O16S3
Molecular Weight2129.82 g/mol
Exact Mass2128.07
IUPAC Name1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)cn1.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)C2CC3(CCCO3)C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cnn(C(C)C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
InChIInChI=1S/C41H53N3O6S.C40H51N5O5S.C39H49N5O5S/c1-27-10-14-34-29(19-27)8-5-16-40(34)25-44-23-31-11-13-33(31)36(48-3)9-4-7-28(2)24-51(47,43-39(46)32-21-41(22-32)17-6-18-50-41)42-38(45)30-12-15-37(49-26-40)35(44)20-30;1-26(2)45-22-32(20-41-45)39(47)43-51(48)23-28(4)8-6-10-36(49-5)33-14-12-31(33)21-44-24-40(17-7-9-29-18-27(3)11-15-34(29)40)25-50-37-16-13-30(19-35(37)44)38(46)42-51;1-5-44-22-31(20-40-44)38(46)42-50(47)23-27(3)8-6-10-35(48-4)32-14-12-30(32)21-43-24-39(17-7-9-28-18-26(2)11-15-33(28)39)25-49-36-16-13-29(19-34(36)43)37(45)41-50/h4,9-10,12,14-15,19-20,28,31-33,36H,5-8,11,13,16-18,21-26H2,1-3H3,(H,42,43,45,46,47);6,10-11,13,15-16,18-20,22,26,28,31,33,36H,7-9,12,14,17,21,23-25H2,1-5H3,(H,42,43,46,47,48);6,10-11,13,15-16,18-20,22,27,30,32,35H,5,7-9,12,14,17,21,23-25H2,1-4H3,(H,41,42,45,46,47)/b9-4+;2*10-6+/t28-,31-,32?,33+,36-,40-,41?,51?;28-,31-,33+,36-,40-,51?;27-,30-,32+,35-,39-,50?/m000/s1
InChIKeySQJSFDMHJNHPRQ-FHQQLGGWSA-N
XLogP19.81
TPSA336.77 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms152
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002129.82
LogP ≤ 519.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide (CID 160907924) is 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide is CCn1cc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)cn1.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)C2CC3(CCCO3)C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cnn(C(C)C)c2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.
What is the InChIKey of 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is SQJSFDMHJNHPRQ-FHQQLGGWSA-N. The full InChI is InChI=1S/C41H53N3O6S.C40H51N5O5S.C39H49N5O5S/c1-27-10-14-34-29(19-27)8-5-16-40(34)25-44-23-31-11-13-33(31)36(48-3)9-4-7-28(2)24-51(47,43-39(46)32-21-41(22-32)17-6-18-50-41)42-38(45)30-12-15-37(49-26-40)35(44)20-30;1-26(2)45-22-32(20-41-45)39(47)43-51(48)23-28(4)8-6-10-36(49-5)33-14-12-31(33)21-44-24-40(17-7-9-29-18-27(3)11-15-34(29)40)25-50-37-16-13-30(19-35(37)44)38(46)42-51;1-5-44-22-31(20-40-44)38(46)42-50(47)23-27(3)8-6-10-35(48-4)32-14-12-30(32)21-43-24-39(17-7-9-28-18-26(2)11-15-33(28)39)25-49-36-16-13-29(19-34(36)43)37(45)41-50/h4,9-10,12,14-15,19-20,28,31-33,36H,5-8,11,13,16-18,21-26H2,1-3H3,(H,42,43,45,46,47);6,10-11,13,15-16,18-20,22,26,28,31,33,36H,7-9,12,14,17,21,23-25H2,1-5H3,(H,42,43,46,47,48);6,10-11,13,15-16,18-20,22,27,30,32,35H,5,7-9,12,14,17,21,23-25H2,1-4H3,(H,41,42,45,46,47)/b9-4+;2*10-6+/t28-,31-,32?,33+,36-,40-,41?,51?;28-,31-,33+,36-,40-,51?;27-,30-,32+,35-,39-,50?/m000/s1.
What are the key properties of 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide?
1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 2129.82 g/mol, XLogP of 19.81, 11 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]pyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-5-oxaspiro[3.4]octane-2-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 160907924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).