N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide

C43H52ClN5O7S — CID 158813367

About N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide (PubChem CID 158813367) has the molecular formula C43H52ClN5O7S and a molecular weight of 818.44 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide
• PubChem CID: 158813367
• Molecular Formula: C43H52ClN5O7S
• Molecular Weight: 818.44 g/mol
• Exact Mass: 817.33
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide
• SMILES: COC1CN(C(=O)c2cc(C(=O)NS3(=O)=NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]4[C@@H](OC)/C=C/C[C@H](C)C3)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)cn2C)C1
• InChI: InChI=1S/C43H52ClN5O7S/c1-27-7-5-9-38(55-4)34-13-10-30(34)21-49-25-43(16-6-8-28-17-32(44)12-14-35(28)43)26-56-39-15-11-29(18-36(39)49)40(50)45-57(53,24-27)46-41(51)31-19-37(47(2)20-31)42(52)48-22-33(23-48)54-3/h5,9,11-12,14-15,17-20,27,30,33-34,38H,6-8,10,13,16,21-26H2,1-4H3,(H,45,46,50,51,53)/b9-5+/t27-,30-,34+,38-,43-,57?/m0/s1
• InChIKey: CEXXZCMBZPNRCP-IYKHPTHBSA-N
• XLogP: 6.21
• TPSA: 131.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.44
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide (CID 158813367) is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide is COC1CN(C(=O)c2cc(C(=O)NS3(=O)=NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]4[C@@H](OC)/C=C/C[C@H](C)C3)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)cn2C)C1.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide?

The InChIKey is CEXXZCMBZPNRCP-IYKHPTHBSA-N. The full InChI is InChI=1S/C43H52ClN5O7S/c1-27-7-5-9-38(55-4)34-13-10-30(34)21-49-25-43(16-6-8-28-17-32(44)12-14-35(28)43)26-56-39-15-11-29(18-36(39)49)40(50)45-57(53,24-27)46-41(51)31-19-37(47(2)20-31)42(52)48-22-33(23-48)54-3/h5,9,11-12,14-15,17-20,27,30,33-34,38H,6-8,10,13,16,21-26H2,1-4H3,(H,45,46,50,51,53)/b9-5+/t27-,30-,34+,38-,43-,57?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide?

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide has a molecular weight of 818.44 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-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]-5-(3-methoxyazetidine-1-carbonyl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 158813367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).