N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide

C40H46ClN3O5S — CID 146260990

About N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide

N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide (PubChem CID 146260990) has the molecular formula C40H46ClN3O5S and a molecular weight of 716.34 g/mol. Its IUPAC name is N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide
• PubChem CID: 146260990
• Molecular Formula: C40H46ClN3O5S
• Molecular Weight: 716.34 g/mol
• Exact Mass: 715.28
• IUPAC Name: N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCc2ccccc2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C40H46ClN3O5S/c1-48-36-12-6-3-7-22-50(47,42-38(45)20-13-28-9-4-2-5-10-28)43-39(46)30-15-19-37-35(24-30)44(25-31-14-17-33(31)36)26-40(27-49-37)21-8-11-29-23-32(41)16-18-34(29)40/h2,4-6,9-10,12,15-16,18-19,23-24,31,33,36H,3,7-8,11,13-14,17,20-22,25-27H2,1H3,(H,42,43,45,46,47)/b12-6+/t31-,33+,36-,40-,50?/m0/s1
• InChIKey: NFPXBZLEKPBONN-HZBBWJFQSA-N
• XLogP: 7.48
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.34
LogP ≤ 5	7.48
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'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide?

The IUPAC name of N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide (CID 146260990) is N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide?

The canonical SMILES for N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCc2ccccc2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide?

The InChIKey is NFPXBZLEKPBONN-HZBBWJFQSA-N. The full InChI is InChI=1S/C40H46ClN3O5S/c1-48-36-12-6-3-7-22-50(47,42-38(45)20-13-28-9-4-2-5-10-28)43-39(46)30-15-19-37-35(24-30)44(25-31-14-17-33(31)36)26-40(27-49-37)21-8-11-29-23-32(41)16-18-34(29)40/h2,4-6,9-10,12,15-16,18-19,23-24,31,33,36H,3,7-8,11,13-14,17,20-22,25-27H2,1H3,(H,42,43,45,46,47)/b12-6+/t31-,33+,36-,40-,50?/m0/s1.

What are the key properties of N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide?

N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide has a molecular weight of 716.34 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-phenylpropanamide is sourced from PubChem (CID 146260990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).