methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate

C40H51ClN4O7S — CID 153279995

About methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate

methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate (PubChem CID 153279995) has the molecular formula C40H51ClN4O7S and a molecular weight of 767.39 g/mol. Its IUPAC name is methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate
• PubChem CID: 153279995
• Molecular Formula: C40H51ClN4O7S
• Molecular Weight: 767.39 g/mol
• Exact Mass: 766.32
• IUPAC Name: methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate
• SMILES: COC(=O)C1(C)CC(NC(=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(Cl)ccc32)CO4)C1
• InChI: InChI=1S/C40H51ClN4O7S/c1-25-7-5-9-34(50-3)31-13-10-28(31)21-45-23-40(16-6-8-26-17-29(41)12-14-32(26)40)24-52-35-15-11-27(18-33(35)45)36(46)43-53(49,22-25)44-38(48)42-30-19-39(2,20-30)37(47)51-4/h5,9,11-12,14-15,17-18,25,28,30-31,34H,6-8,10,13,16,19-24H2,1-4H3,(H2,42,43,44,46,48,49)/b9-5+/t25-,28-,30?,31+,34-,39?,40-,53?/m0/s1
• InChIKey: NZOURHLCZMKOGT-SUZNDMFLSA-N
• XLogP: 6.61
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.39
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate?

The IUPAC name of methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate (CID 153279995) is methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate.

What is the SMILES notation for methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate?

The canonical SMILES for methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate is COC(=O)C1(C)CC(NC(=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(Cl)ccc32)CO4)C1.

What is the InChIKey of methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate?

The InChIKey is NZOURHLCZMKOGT-SUZNDMFLSA-N. The full InChI is InChI=1S/C40H51ClN4O7S/c1-25-7-5-9-34(50-3)31-13-10-28(31)21-45-23-40(16-6-8-26-17-29(41)12-14-32(26)40)24-52-35-15-11-27(18-33(35)45)36(46)43-53(49,22-25)44-38(48)42-30-19-39(2,20-30)37(47)51-4/h5,9,11-12,14-15,17-18,25,28,30-31,34H,6-8,10,13,16,19-24H2,1-4H3,(H2,42,43,44,46,48,49)/b9-5+/t25-,28-,30?,31+,34-,39?,40-,53?/m0/s1.

What are the key properties of methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate?

methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate has a molecular weight of 767.39 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(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]carbamoylamino]-1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 153279995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).