methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate

C41H50N4O7S — CID 159975979

About methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate

methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 159975979) has the molecular formula C41H50N4O7S and a molecular weight of 742.94 g/mol. Its IUPAC name is methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate
• PubChem CID: 159975979
• Molecular Formula: C41H50N4O7S
• Molecular Weight: 742.94 g/mol
• Exact Mass: 742.34
• IUPAC Name: methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate
• SMILES: COC(=O)c1cc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)cn1C
• InChI: InChI=1S/C41H50N4O7S/c1-26-11-15-33-28(18-26)9-7-17-41(33)24-45-22-30-12-14-32(30)36(50-4)10-6-8-27(2)23-53(49,42-38(46)29-13-16-37(52-25-41)34(45)19-29)43-39(47)31-20-35(40(48)51-5)44(3)21-31/h6,10-11,13,15-16,18-21,27,30,32,36H,7-9,12,14,17,22-25H2,1-5H3,(H,42,43,46,47,49)/b10-6+/t27-,30-,32+,36-,41-,53?/m0/s1
• InChIKey: WEYBJTPEHNPTFC-ADACQNDFSA-N
• XLogP: 6.18
• TPSA: 128.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.94
LogP ≤ 5	6.18
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 methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate?

The IUPAC name of methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate (CID 159975979) is methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)cn1C.

What is the InChIKey of methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate?

The InChIKey is WEYBJTPEHNPTFC-ADACQNDFSA-N. The full InChI is InChI=1S/C41H50N4O7S/c1-26-11-15-33-28(18-26)9-7-17-41(33)24-45-22-30-12-14-32(30)36(50-4)10-6-8-27(2)23-53(49,42-38(46)29-13-16-37(52-25-41)34(45)19-29)43-39(47)31-20-35(40(48)51-5)44(3)21-31/h6,10-11,13,15-16,18-21,27,30,32,36H,7-9,12,14,17,22-25H2,1-5H3,(H,42,43,46,47,49)/b10-6+/t27-,30-,32+,36-,41-,53?/m0/s1.

What are the key properties of methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate?

methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 742.94 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-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]carbamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 159975979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).