(3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide

C37H49ClN4O6S — CID 170154490

About (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide

(3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide (PubChem CID 170154490) has the molecular formula C37H49ClN4O6S and a molecular weight of 713.34 g/mol. Its IUPAC name is (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide
• PubChem CID: 170154490
• Molecular Formula: C37H49ClN4O6S
• Molecular Weight: 713.34 g/mol
• Exact Mass: 712.31
• IUPAC Name: (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide
• SMILES: CO[C@@H]1CCN(C(=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/C37H49ClN4O6S/c1-25-7-6-9-34(47-3)32-14-11-29(32)22-42-21-28-10-13-30(38)19-26(28)8-4-5-18-48-35-15-12-27(20-33(35)42)36(43)39-49(45,24-25)40-37(44)41-17-16-31(23-41)46-2/h6,9-10,12-13,15,19-20,25,29,31-32,34H,4-5,7-8,11,14,16-18,21-24H2,1-3H3,(H,39,40,43,44,45)/b9-6+/t25-,29-,31+,32+,34-,49?/m0/s1
• InChIKey: LCMWZPQFALHFAD-ZWKVJPRVSA-N
• XLogP: 6.65
• TPSA: 109.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.34
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
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 (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide?

The IUPAC name of (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide (CID 170154490) is (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide is CO[C@@H]1CCN(C(=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 (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide?

The InChIKey is LCMWZPQFALHFAD-ZWKVJPRVSA-N. The full InChI is InChI=1S/C37H49ClN4O6S/c1-25-7-6-9-34(47-3)32-14-11-29(32)22-42-21-28-10-13-30(38)19-26(28)8-4-5-18-48-35-15-12-27(20-33(35)42)36(43)39-49(45,24-25)40-37(44)41-17-16-31(23-41)46-2/h6,9-10,12-13,15,19-20,25,29,31-32,34H,4-5,7-8,11,14,16-18,21-24H2,1-3H3,(H,39,40,43,44,45)/b9-6+/t25-,29-,31+,32+,34-,49?/m0/s1.

What are the key properties of (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide?

(3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide has a molecular weight of 713.34 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(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]-3-methoxypyrrolidine-1-carboxamide is sourced from PubChem (CID 170154490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).