N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide

C37H49N3O5S — CID 160721824

About N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide

N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide (PubChem CID 160721824) has the molecular formula C37H49N3O5S and a molecular weight of 647.88 g/mol. Its IUPAC name is N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide.

Molecular Properties

• Compound Name: N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide
• PubChem CID: 160721824
• Molecular Formula: C37H49N3O5S
• Molecular Weight: 647.88 g/mol
• Exact Mass: 647.34
• IUPAC Name: N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide
• SMILES: CCN(C)C(=O)C[S@@]1(=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/C37H49N3O5S/c1-5-39(3)35(41)23-46(43)19-8-6-7-11-33(44-4)30-15-13-29(30)22-40-24-37(18-9-10-27-20-26(2)12-16-31(27)37)25-45-34-17-14-28(21-32(34)40)36(42)38-46/h7,11-12,14,16-17,20-21,29-30,33H,5-6,8-10,13,15,18-19,22-25H2,1-4H3/b11-7+/t29-,30+,33-,37-,46+/m0/s1
• InChIKey: PWZIROJNNSCFQD-XJNBEERZSA-N
• XLogP: 5.95
• TPSA: 88.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.88
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide?

The IUPAC name of N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide (CID 160721824) is N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide.

What is the SMILES notation for N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide?

The canonical SMILES for N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide is CCN(C)C(=O)C[S@@]1(=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 N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide?

The InChIKey is PWZIROJNNSCFQD-XJNBEERZSA-N. The full InChI is InChI=1S/C37H49N3O5S/c1-5-39(3)35(41)23-46(43)19-8-6-7-11-33(44-4)30-15-13-29(30)22-40-24-37(18-9-10-27-20-26(2)12-16-31(27)37)25-45-34-17-14-28(21-32(34)40)36(42)38-46/h7,11-12,14,16-17,20-21,29-30,33H,5-6,8-10,13,15,18-19,22-25H2,1-4H3/b11-7+/t29-,30+,33-,37-,46+/m0/s1.

What are the key properties of N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide?

N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide has a molecular weight of 647.88 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[(3'R,4S,6'R,7'S,8'E,13'R)-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]-N-methylacetamide is sourced from PubChem (CID 160721824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).