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]-3-(2,5-dimethylpyrazol-3-yl)propanamide

C38H48ClN5O5S — CID 155224535

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]-3-(2,5-dimethylpyrazol-3-yl)propanamide

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]-3-(2,5-dimethylpyrazol-3-yl)propanamide (PubChem CID 155224535) has the molecular formula C38H48ClN5O5S and a molecular weight of 722.35 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]-3-(2,5-dimethylpyrazol-3-yl)propanamide.

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]-3-(2,5-dimethylpyrazol-3-yl)propanamide
• PubChem CID: 155224535
• Molecular Formula: C38H48ClN5O5S
• Molecular Weight: 722.35 g/mol
• Exact Mass: 721.31
• 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]-3-(2,5-dimethylpyrazol-3-yl)propanamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCc2cc(C)nn2C)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C38H48ClN5O5S/c1-26-21-32(43(2)40-26)15-18-37(45)41-50(47)20-8-4-5-10-35(48-3)33-16-12-30(33)25-44-24-29-11-14-31(39)22-27(29)9-6-7-19-49-36-17-13-28(23-34(36)44)38(46)42-50/h5,10-11,13-14,17,21-23,30,33,35H,4,6-9,12,15-16,18-20,24-25H2,1-3H3,(H,41,42,45,46,47)/b10-5+/t30-,33+,35-,50?/m0/s1
• InChIKey: YYOCUTOAGJKVHS-VHSKWHQNSA-N
• XLogP: 6.77
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.35
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 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]-3-(2,5-dimethylpyrazol-3-yl)propanamide?

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]-3-(2,5-dimethylpyrazol-3-yl)propanamide (CID 155224535) 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]-3-(2,5-dimethylpyrazol-3-yl)propanamide.

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]-3-(2,5-dimethylpyrazol-3-yl)propanamide?

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]-3-(2,5-dimethylpyrazol-3-yl)propanamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCc2cc(C)nn2C)=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]-3-(2,5-dimethylpyrazol-3-yl)propanamide?

The InChIKey is YYOCUTOAGJKVHS-VHSKWHQNSA-N. The full InChI is InChI=1S/C38H48ClN5O5S/c1-26-21-32(43(2)40-26)15-18-37(45)41-50(47)20-8-4-5-10-35(48-3)33-16-12-30(33)25-44-24-29-11-14-31(39)22-27(29)9-6-7-19-49-36-17-13-28(23-34(36)44)38(46)42-50/h5,10-11,13-14,17,21-23,30,33,35H,4,6-9,12,15-16,18-20,24-25H2,1-3H3,(H,41,42,45,46,47)/b10-5+/t30-,33+,35-,50?/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]-3-(2,5-dimethylpyrazol-3-yl)propanamide?

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]-3-(2,5-dimethylpyrazol-3-yl)propanamide has a molecular weight of 722.35 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3-(2,5-dimethylpyrazol-3-yl)propanamide is sourced from PubChem (CID 155224535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).