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-hydroxypropan-2-yl)cyclobutane-1-carboxamide

C38H50ClN3O6S — CID 170154392

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-hydroxypropan-2-yl)cyclobutane-1-carboxamide

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-hydroxypropan-2-yl)cyclobutane-1-carboxamide (PubChem CID 170154392) has the molecular formula C38H50ClN3O6S and a molecular weight of 712.35 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-hydroxypropan-2-yl)cyclobutane-1-carboxamide.

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-hydroxypropan-2-yl)cyclobutane-1-carboxamide
• PubChem CID: 170154392
• Molecular Formula: C38H50ClN3O6S
• Molecular Weight: 712.35 g/mol
• Exact Mass: 711.31
• 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-hydroxypropan-2-yl)cyclobutane-1-carboxamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)C2CC(C(C)(C)O)C2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C38H50ClN3O6S/c1-38(2,45)30-19-29(20-30)37(44)41-49(46)18-8-4-5-10-34(47-3)32-15-12-28(32)24-42-23-27-11-14-31(39)21-25(27)9-6-7-17-48-35-16-13-26(22-33(35)42)36(43)40-49/h5,10-11,13-14,16,21-22,28-30,32,34,45H,4,6-9,12,15,17-20,23-24H2,1-3H3,(H,40,41,43,44,46)/b10-5+/t28-,29?,30?,32+,34-,49?/m0/s1
• InChIKey: UOYMWQGHXFZGLU-OGZSZEQJSA-N
• XLogP: 6.89
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.35
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
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 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-hydroxypropan-2-yl)cyclobutane-1-carboxamide?

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-hydroxypropan-2-yl)cyclobutane-1-carboxamide (CID 170154392) 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-hydroxypropan-2-yl)cyclobutane-1-carboxamide.

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-hydroxypropan-2-yl)cyclobutane-1-carboxamide?

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-hydroxypropan-2-yl)cyclobutane-1-carboxamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)C2CC(C(C)(C)O)C2)=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-hydroxypropan-2-yl)cyclobutane-1-carboxamide?

The InChIKey is UOYMWQGHXFZGLU-OGZSZEQJSA-N. The full InChI is InChI=1S/C38H50ClN3O6S/c1-38(2,45)30-19-29(20-30)37(44)41-49(46)18-8-4-5-10-34(47-3)32-15-12-28(32)24-42-23-27-11-14-31(39)21-25(27)9-6-7-17-48-35-16-13-26(22-33(35)42)36(43)40-49/h5,10-11,13-14,16,21-22,28-30,32,34,45H,4,6-9,12,15,17-20,23-24H2,1-3H3,(H,40,41,43,44,46)/b10-5+/t28-,29?,30?,32+,34-,49?/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-hydroxypropan-2-yl)cyclobutane-1-carboxamide?

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-hydroxypropan-2-yl)cyclobutane-1-carboxamide has a molecular weight of 712.35 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxypropan-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 170154392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).