2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide

C35H45N3O6S — CID 157253592

About 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide

2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide (PubChem CID 157253592) has the molecular formula C35H45N3O6S and a molecular weight of 635.83 g/mol. Its IUPAC name is 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide
• PubChem CID: 157253592
• Molecular Formula: C35H45N3O6S
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.30
• IUPAC Name: 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide
• SMILES: COCC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/CCC1)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C35H45N3O6S/c1-24-10-14-29-25(18-24)8-7-16-35(29)22-38-20-27-11-13-28(27)31(43-3)9-5-4-6-17-45(41,36-33(39)21-42-2)37-34(40)26-12-15-32(44-23-35)30(38)19-26/h5,9-10,12,14-15,18-19,27-28,31H,4,6-8,11,13,16-17,20-23H2,1-3H3,(H,36,37,39,40,41)/b9-5+/t27-,28+,31-,35-,45?/m0/s1
• InChIKey: DEWQMSLVJZMURO-GFEBVWEGSA-N
• XLogP: 5.15
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide?

The IUPAC name of 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide (CID 157253592) is 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide.

What is the SMILES notation for 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide?

The canonical SMILES for 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide is COCC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/CCC1)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide?

The InChIKey is DEWQMSLVJZMURO-GFEBVWEGSA-N. The full InChI is InChI=1S/C35H45N3O6S/c1-24-10-14-29-25(18-24)8-7-16-35(29)22-38-20-27-11-13-28(27)31(43-3)9-5-4-6-17-45(41,36-33(39)21-42-2)37-34(40)26-12-15-32(44-23-35)30(38)19-26/h5,9-10,12,14-15,18-19,27-28,31H,4,6-8,11,13,16-17,20-23H2,1-3H3,(H,36,37,39,40,41)/b9-5+/t27-,28+,31-,35-,45?/m0/s1.

What are the key properties of 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide?

2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide has a molecular weight of 635.83 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-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]acetamide is sourced from PubChem (CID 157253592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).