N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide

C35H44ClN3O5S — CID 146261304

About N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide

N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide (PubChem CID 146261304) has the molecular formula C35H44ClN3O5S and a molecular weight of 654.27 g/mol. Its IUPAC name is N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide.

Molecular Properties

• Compound Name: N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide
• PubChem CID: 146261304
• Molecular Formula: C35H44ClN3O5S
• Molecular Weight: 654.27 g/mol
• Exact Mass: 653.27
• IUPAC Name: N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)CC2CC2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C35H44ClN3O5S/c1-43-32-8-3-2-6-18-45(42,37-34(40)19-24-9-10-24)38-35(41)26-13-16-33-31(21-26)39(23-28-12-15-30(28)32)22-27-11-14-29(36)20-25(27)7-4-5-17-44-33/h3,8,11,13-14,16,20-21,24,28,30,32H,2,4-7,9-10,12,15,17-19,22-23H2,1H3,(H,37,38,40,41,42)/b8-3+/t28-,30+,32-,45?/m0/s1
• InChIKey: HNUZGXRSZHCXET-FOLOUDBKSA-N
• XLogP: 6.89
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.27
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide?

The IUPAC name of N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide (CID 146261304) is N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide.

What is the SMILES notation for N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide?

The canonical SMILES for N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)CC2CC2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide?

The InChIKey is HNUZGXRSZHCXET-FOLOUDBKSA-N. The full InChI is InChI=1S/C35H44ClN3O5S/c1-43-32-8-3-2-6-18-45(42,37-34(40)19-24-9-10-24)38-35(41)26-13-16-33-31(21-26)39(23-28-12-15-30(28)32)22-27-11-14-29(36)20-25(27)7-4-5-17-44-33/h3,8,11,13-14,16,20-21,24,28,30,32H,2,4-7,9-10,12,15,17-19,22-23H2,1H3,(H,37,38,40,41,42)/b8-3+/t28-,30+,32-,45?/m0/s1.

What are the key properties of N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide?

N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide has a molecular weight of 654.27 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(24E,26S,27R,30R)-6-chloro-26-methoxy-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]-2-cyclopropylacetamide is sourced from PubChem (CID 146261304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).