N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide

C36H44ClN3O5S — CID 163937101

About N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide

N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide (PubChem CID 163937101) has the molecular formula C36H44ClN3O5S and a molecular weight of 666.28 g/mol. Its IUPAC name is N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide.

Molecular Properties

• Compound Name: N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide
• PubChem CID: 163937101
• Molecular Formula: C36H44ClN3O5S
• Molecular Weight: 666.28 g/mol
• Exact Mass: 665.27
• IUPAC Name: N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide
• SMILES: CCC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@]2(CCCc4cc(Cl)ccc42)CO3)C[C@@]23CC2[C@H]3[C@@H](OC)/C=C/CC[C@H]1CC
• InChI: InChI=1S/C36H44ClN3O5S/c1-4-26-10-6-7-11-31(44-3)33-28-19-36(28,33)21-40-20-35(16-8-9-23-17-25(37)13-14-27(23)35)22-45-30-15-12-24(18-29(30)40)34(42)39-46(26,43)38-32(41)5-2/h7,11-15,17-18,26,28,31,33H,4-6,8-10,16,19-22H2,1-3H3,(H,38,39,41,42,43)/b11-7+/t26-,28?,31+,33+,35+,36+,46?/m1/s1
• InChIKey: RNTMXRCXQIWQJH-CECUUVNWSA-N
• XLogP: 6.64
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.28
LogP ≤ 5	6.64
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-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide?

The IUPAC name of N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide (CID 163937101) is N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide.

What is the SMILES notation for N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide?

The canonical SMILES for N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide is CCC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@]2(CCCc4cc(Cl)ccc42)CO3)C[C@@]23CC2[C@H]3[C@@H](OC)/C=C/CC[C@H]1CC.

What is the InChIKey of N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide?

The InChIKey is RNTMXRCXQIWQJH-CECUUVNWSA-N. The full InChI is InChI=1S/C36H44ClN3O5S/c1-4-26-10-6-7-11-31(44-3)33-28-19-36(28,33)21-40-20-35(16-8-9-23-17-25(37)13-14-27(23)35)22-45-30-15-12-24(18-29(30)40)34(42)39-46(26,43)38-32(41)5-2/h7,11-15,17-18,26,28,31,33H,4-6,8-10,16,19-22H2,1-3H3,(H,38,39,41,42,43)/b11-7+/t26-,28?,31+,33+,35+,36+,46?/m1/s1.

What are the key properties of N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide?

N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide has a molecular weight of 666.28 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'S,4S,6'R,7'S,8'E,12'R)-7-chloro-12'-ethyl-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]propanamide is sourced from PubChem (CID 163937101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).