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

C33H38ClN3O5S — CID 155224671

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

N-[(3'S,4S,6'R,7'S,8'E)-7-chloro-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]acetamide (PubChem CID 155224671) has the molecular formula C33H38ClN3O5S and a molecular weight of 624.20 g/mol. Its IUPAC name is N-[(3'S,4S,6'R,7'S,8'E)-7-chloro-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]acetamide.

Molecular Properties

• Compound Name: N-[(3'S,4S,6'R,7'S,8'E)-7-chloro-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]acetamide
• PubChem CID: 155224671
• Molecular Formula: C33H38ClN3O5S
• Molecular Weight: 624.20 g/mol
• Exact Mass: 623.22
• IUPAC Name: N-[(3'S,4S,6'R,7'S,8'E)-7-chloro-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]acetamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(C)=O)=NC(=O)c2ccc3c(c2)N(C[C@@]2(CCCc4cc(Cl)ccc42)CO3)C[C@@]23CC2[C@@H]13
• InChI: InChI=1S/C33H38ClN3O5S/c1-21(38)35-43(40)14-5-3-4-8-29(41-2)30-26-17-33(26,30)19-37-18-32(13-6-7-22-15-24(34)10-11-25(22)32)20-42-28-12-9-23(16-27(28)37)31(39)36-43/h4,8-12,15-16,26,29-30H,3,5-7,13-14,17-20H2,1-2H3,(H,35,36,38,39,40)/b8-4+/t26?,29-,30-,32-,33-,43?/m0/s1
• InChIKey: AVZKQQUWAGIQBL-XTIOATSISA-N
• XLogP: 5.47
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.20
LogP ≤ 5	5.47
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)-7-chloro-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]acetamide?

The IUPAC name of N-[(3'S,4S,6'R,7'S,8'E)-7-chloro-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]acetamide (CID 155224671) is N-[(3'S,4S,6'R,7'S,8'E)-7-chloro-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]acetamide.

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

The canonical SMILES for N-[(3'S,4S,6'R,7'S,8'E)-7-chloro-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]acetamide is CO[C@H]1/C=C/CCCS(=O)(NC(C)=O)=NC(=O)c2ccc3c(c2)N(C[C@@]2(CCCc4cc(Cl)ccc42)CO3)C[C@@]23CC2[C@@H]13.

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

The InChIKey is AVZKQQUWAGIQBL-XTIOATSISA-N. The full InChI is InChI=1S/C33H38ClN3O5S/c1-21(38)35-43(40)14-5-3-4-8-29(41-2)30-26-17-33(26,30)19-37-18-32(13-6-7-22-15-24(34)10-11-25(22)32)20-42-28-12-9-23(16-27(28)37)31(39)36-43/h4,8-12,15-16,26,29-30H,3,5-7,13-14,17-20H2,1-2H3,(H,35,36,38,39,40)/b8-4+/t26?,29-,30-,32-,33-,43?/m0/s1.

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

N-[(3'S,4S,6'R,7'S,8'E)-7-chloro-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]acetamide has a molecular weight of 624.20 g/mol, XLogP of 5.47, 2 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)-7-chloro-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]acetamide is sourced from PubChem (CID 155224671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).