methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate

C37H48ClN5O7S — CID 146261073

About methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate

methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate (PubChem CID 146261073) has the molecular formula C37H48ClN5O7S and a molecular weight of 742.34 g/mol. Its IUPAC name is methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate
• PubChem CID: 146261073
• Molecular Formula: C37H48ClN5O7S
• Molecular Weight: 742.34 g/mol
• Exact Mass: 741.30
• IUPAC Name: methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate
• SMILES: COC(=O)N1CC(NC(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3CCCCO4)C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C1
• InChI: InChI=1S/C37H48ClN5O7S/c1-24-7-6-9-33(48-2)31-14-11-28(31)20-42-19-27-10-13-29(38)17-25(27)8-4-5-16-50-34-15-12-26(18-32(34)42)35(44)40-51(47,23-24)41-36(45)39-30-21-43(22-30)37(46)49-3/h6,9-10,12-13,15,17-18,24,28,30-31,33H,4-5,7-8,11,14,16,19-23H2,1-3H3,(H2,39,40,41,44,45,47)/b9-6+/t24-,28-,31+,33-,51?/m0/s1
• InChIKey: NJCNZKOBWGLMCH-AUUZPSGJSA-N
• XLogP: 5.97
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.34
LogP ≤ 5	5.97
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-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate?

The IUPAC name of methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate (CID 146261073) is methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate.

What is the SMILES notation for methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate?

The canonical SMILES for methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate is COC(=O)N1CC(NC(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3CCCCO4)C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C1.

What is the InChIKey of methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate?

The InChIKey is NJCNZKOBWGLMCH-AUUZPSGJSA-N. The full InChI is InChI=1S/C37H48ClN5O7S/c1-24-7-6-9-33(48-2)31-14-11-28(31)20-42-19-27-10-13-29(38)17-25(27)8-4-5-16-50-34-15-12-26(18-32(34)42)35(44)40-51(47,23-24)41-36(45)39-30-21-43(22-30)37(46)49-3/h6,9-10,12-13,15,17-18,24,28,30-31,33H,4-5,7-8,11,14,16,19-23H2,1-3H3,(H2,39,40,41,44,45,47)/b9-6+/t24-,28-,31+,33-,51?/m0/s1.

What are the key properties of methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate?

methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate has a molecular weight of 742.34 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]carbamoylamino]azetidine-1-carboxylate is sourced from PubChem (CID 146261073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).