methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate

C39H51N5O7S — CID 158299461

About methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate

methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate (PubChem CID 158299461) has the molecular formula C39H51N5O7S and a molecular weight of 733.93 g/mol. Its IUPAC name is methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate
• PubChem CID: 158299461
• Molecular Formula: C39H51N5O7S
• Molecular Weight: 733.93 g/mol
• Exact Mass: 733.35
• IUPAC Name: methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate
• SMILES: COC(=O)N1CC(NC(=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)C1
• InChI: InChI=1S/C39H51N5O7S/c1-25-10-14-32-27(17-25)8-6-16-39(32)23-44-19-29-11-13-31(29)34(49-3)9-5-7-26(2)22-52(48,42-37(46)40-30-20-43(21-30)38(47)50-4)41-36(45)28-12-15-35(51-24-39)33(44)18-28/h5,9-10,12,14-15,17-18,26,29-31,34H,6-8,11,13,16,19-24H2,1-4H3,(H2,40,41,42,45,46,48)/b9-5+/t26-,29-,31+,34-,39-,52?/m0/s1
• InChIKey: QADNPZXQQNWKME-ITXZMHSSSA-N
• XLogP: 5.38
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.93
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
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'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]carbamoylamino]azetidine-1-carboxylate?

The IUPAC name of methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate (CID 158299461) is methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate.

What is the SMILES notation for methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate?

The canonical SMILES for methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate is COC(=O)N1CC(NC(=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)C1.

What is the InChIKey of methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate?

The InChIKey is QADNPZXQQNWKME-ITXZMHSSSA-N. The full InChI is InChI=1S/C39H51N5O7S/c1-25-10-14-32-27(17-25)8-6-16-39(32)23-44-19-29-11-13-31(29)34(49-3)9-5-7-26(2)22-52(48,42-37(46)40-30-20-43(21-30)38(47)50-4)41-36(45)28-12-15-35(51-24-39)33(44)18-28/h5,9-10,12,14-15,17-18,26,29-31,34H,6-8,11,13,16,19-24H2,1-4H3,(H2,40,41,42,45,46,48)/b9-5+/t26-,29-,31+,34-,39-,52?/m0/s1.

What are the key properties of methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate?

methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate has a molecular weight of 733.93 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(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]carbamoylamino]azetidine-1-carboxylate is sourced from PubChem (CID 158299461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).