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-pyrazol-1-ylpropanamide

C36H44ClN5O5S — CID 146261019

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-pyrazol-1-ylpropanamide

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-pyrazol-1-ylpropanamide (PubChem CID 146261019) has the molecular formula C36H44ClN5O5S and a molecular weight of 694.30 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-pyrazol-1-ylpropanamide.

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-pyrazol-1-ylpropanamide
• PubChem CID: 146261019
• Molecular Formula: C36H44ClN5O5S
• Molecular Weight: 694.30 g/mol
• Exact Mass: 693.28
• 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-pyrazol-1-ylpropanamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCn2cccn2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C36H44ClN5O5S/c1-46-33-9-3-2-6-21-48(45,39-35(43)16-19-42-18-7-17-38-42)40-36(44)27-12-15-34-32(23-27)41(25-29-11-14-31(29)33)24-28-10-13-30(37)22-26(28)8-4-5-20-47-34/h3,7,9-10,12-13,15,17-18,22-23,29,31,33H,2,4-6,8,11,14,16,19-21,24-25H2,1H3,(H,39,40,43,44,45)/b9-3+/t29-,31+,33-,48?/m0/s1
• InChIKey: XXCVAIYEJOJPOT-YRUBWPBBSA-N
• XLogP: 6.38
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.30
LogP ≤ 5	6.38
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-pyrazol-1-ylpropanamide?

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-pyrazol-1-ylpropanamide (CID 146261019) 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-pyrazol-1-ylpropanamide.

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-pyrazol-1-ylpropanamide?

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-pyrazol-1-ylpropanamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCn2cccn2)=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-pyrazol-1-ylpropanamide?

The InChIKey is XXCVAIYEJOJPOT-YRUBWPBBSA-N. The full InChI is InChI=1S/C36H44ClN5O5S/c1-46-33-9-3-2-6-21-48(45,39-35(43)16-19-42-18-7-17-38-42)40-36(44)27-12-15-34-32(23-27)41(25-29-11-14-31(29)33)24-28-10-13-30(37)22-26(28)8-4-5-20-47-34/h3,7,9-10,12-13,15,17-18,22-23,29,31,33H,2,4-6,8,11,14,16,19-21,24-25H2,1H3,(H,39,40,43,44,45)/b9-3+/t29-,31+,33-,48?/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-pyrazol-1-ylpropanamide?

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-pyrazol-1-ylpropanamide has a molecular weight of 694.30 g/mol, XLogP of 6.38, 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-pyrazol-1-ylpropanamide is sourced from PubChem (CID 146261019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).