Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate
C40H50ClN3O7S — CID 158663721
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(CC(=O)C[S@@]2(=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(Cl)ccc32)CO4)C1
InChIInChI=1S/C40H50ClN3O7S/c1-26-6-4-8-36(49-2)33-12-9-30(33)21-44-24-40(15-5-7-28-17-31(41)11-13-34(28)40)25-51-37-14-10-29(18-35(37)44)38(46)42-52(48,22-26)23-32(45)16-27-19-43(20-27)39(47)50-3/h4,8,10-11,13-14,17-18,26-27,30,33,36H,5-7,9,12,15-16,19-25H2,1-3H3/b8-4+/t26-,30-,33+,36-,40-,52+/m0/s1
InChIKeyIDBTUROGIXLGPH-GADMGETESA-N
MW752.37 g/mol
LogP6.72
Rot. Bonds5
About Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate
Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate (PubChem CID 158663721) has the molecular formula C40H50ClN3O7S and a molecular weight of 752.37 g/mol. Its IUPAC name is methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate.
Molecular Properties
| Compound Name | Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate |
|---|---|
| PubChem CID | 158663721 |
| Molecular Formula | C40H50ClN3O7S |
| Molecular Weight | 752.37 g/mol |
| Exact Mass | 751.31 |
| IUPAC Name | methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate |
| SMILES | COC(=O)N1CC(CC(=O)C[S@@]2(=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(Cl)ccc32)CO4)C1 |
| InChI | InChI=1S/C40H50ClN3O7S/c1-26-6-4-8-36(49-2)33-12-9-30(33)21-44-24-40(15-5-7-28-17-31(41)11-13-34(28)40)25-51-37-14-10-29(18-35(37)44)38(46)42-52(48,22-26)23-32(45)16-27-19-43(20-27)39(47)50-3/h4,8,10-11,13-14,17-18,26-27,30,33,36H,5-7,9,12,15-16,19-25H2,1-3H3/b8-4+/t26-,30-,33+,36-,40-,52+/m0/s1 |
| InChIKey | IDBTUROGIXLGPH-GADMGETESA-N |
| XLogP | 6.72 |
| TPSA | 114.81 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 752.37 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate?
The IUPAC name of Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate (CID 158663721) is methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate.
What is the SMILES notation for Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate?
The canonical SMILES for Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate is COC(=O)N1CC(CC(=O)C[S@@]2(=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(Cl)ccc32)CO4)C1.
What is the InChIKey of Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate?
The InChIKey is IDBTUROGIXLGPH-GADMGETESA-N. The full InChI is InChI=1S/C40H50ClN3O7S/c1-26-6-4-8-36(49-2)33-12-9-30(33)21-44-24-40(15-5-7-28-17-31(41)11-13-34(28)40)25-51-37-14-10-29(18-35(37)44)38(46)42-52(48,22-26)23-32(45)16-27-19-43(20-27)39(47)50-3/h4,8,10-11,13-14,17-18,26-27,30,33,36H,5-7,9,12,15-16,19-25H2,1-3H3/b8-4+/t26-,30-,33+,36-,40-,52+/m0/s1.
What are the key properties of Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate?
Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate has a molecular weight of 752.37 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-[3-[(3'R,4S,6'R,7'S,8'E,11'S,13'R)-7-chloro-7'-methoxy-11'-methyl-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]-2-oxopropyl]azetidine-1-carboxylate is sourced from PubChem (CID 158663721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158663721 — identifiers, structure, computed properties (public domain)
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