1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea

C39H52N4O6S — CID 159858378

About 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea

1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea (PubChem CID 159858378) has the molecular formula C39H52N4O6S and a molecular weight of 704.93 g/mol. Its IUPAC name is 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea
• PubChem CID: 159858378
• Molecular Formula: C39H52N4O6S
• Molecular Weight: 704.93 g/mol
• Exact Mass: 704.36
• IUPAC Name: 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea
• SMILES: CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)N[C@H]2C[C@@]2(C)OC)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C39H52N4O6S/c1-25-11-15-31-27(18-25)9-7-17-39(31)23-43-21-29-12-14-30(29)33(47-4)10-6-8-26(2)22-50(46,42-37(45)40-35-20-38(35,3)48-5)41-36(44)28-13-16-34(49-24-39)32(43)19-28/h6,10-11,13,15-16,18-19,26,29-30,33,35H,7-9,12,14,17,20-24H2,1-5H3,(H2,40,41,42,44,45,46)/b10-6+/t26-,29-,30+,33-,35-,38+,39-,50?/m0/s1
• InChIKey: SFKILRLLDKPXQS-XITCSJGFSA-N
• XLogP: 6.11
• TPSA: 118.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.93
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea?

The IUPAC name of 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea (CID 159858378) is 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea.

What is the SMILES notation for 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea?

The canonical SMILES for 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea is CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)N[C@H]2C[C@@]2(C)OC)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea?

The InChIKey is SFKILRLLDKPXQS-XITCSJGFSA-N. The full InChI is InChI=1S/C39H52N4O6S/c1-25-11-15-31-27(18-25)9-7-17-39(31)23-43-21-29-12-14-30(29)33(47-4)10-6-8-26(2)22-50(46,42-37(45)40-35-20-38(35,3)48-5)41-36(44)28-13-16-34(49-24-39)32(43)19-28/h6,10-11,13,15-16,18-19,26,29-30,33,35H,7-9,12,14,17,20-24H2,1-5H3,(H2,40,41,42,44,45,46)/b10-6+/t26-,29-,30+,33-,35-,38+,39-,50?/m0/s1.

What are the key properties of 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea?

1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea has a molecular weight of 704.93 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]-3-[(1S,2R)-2-methoxy-2-methylcyclopropyl]urea is sourced from PubChem (CID 159858378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).