N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide

C37H48ClN3O5S — CID 156907876

About N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide

N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide (PubChem CID 156907876) has the molecular formula C37H48ClN3O5S and a molecular weight of 682.33 g/mol. Its IUPAC name is N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide.

Molecular Properties

• Compound Name: N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide
• PubChem CID: 156907876
• Molecular Formula: C37H48ClN3O5S
• Molecular Weight: 682.33 g/mol
• Exact Mass: 681.30
• IUPAC Name: N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide
• SMILES: CC[C@H]1CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)CC2CC2)CCC/C=C/[C@H](OC)[C@@H]1C
• InChI: InChI=1S/C37H48ClN3O5S/c1-4-27-22-41-23-37(17-8-9-28-20-30(38)14-15-31(28)37)24-46-34-16-13-29(21-32(34)41)36(43)40-47(44,39-35(42)19-26-11-12-26)18-7-5-6-10-33(45-3)25(27)2/h6,10,13-16,20-21,25-27,33H,4-5,7-9,11-12,17-19,22-24H2,1-3H3,(H,39,40,42,43,44)/b10-6+/t25-,27+,33+,37+,47?/m1/s1
• InChIKey: MBBUYSZGCMSMLI-ZLDPXGRLSA-N
• XLogP: 7.28
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.33
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
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-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide?

The IUPAC name of N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide (CID 156907876) is N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide.

What is the SMILES notation for N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide?

The canonical SMILES for N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide is CC[C@H]1CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)CC2CC2)CCC/C=C/[C@H](OC)[C@@H]1C.

What is the InChIKey of N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide?

The InChIKey is MBBUYSZGCMSMLI-ZLDPXGRLSA-N. The full InChI is InChI=1S/C37H48ClN3O5S/c1-4-27-22-41-23-37(17-8-9-28-20-30(38)14-15-31(28)37)24-46-34-16-13-29(21-32(34)41)36(43)40-47(44,39-35(42)19-26-11-12-26)18-7-5-6-10-33(45-3)25(27)2/h6,10,13-16,20-21,25-27,33H,4-5,7-9,11-12,17-19,22-24H2,1-3H3,(H,39,40,42,43,44)/b10-6+/t25-,27+,33+,37+,47?/m1/s1.

What are the key properties of N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide?

N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide has a molecular weight of 682.33 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]-2-cyclopropylacetamide is sourced from PubChem (CID 156907876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).