1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea

C37H49ClN4O5S — CID 155224688

About 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea

1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea (PubChem CID 155224688) has the molecular formula C37H49ClN4O5S and a molecular weight of 697.34 g/mol. Its IUPAC name is 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea.

Molecular Properties

• Compound Name: 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea
• PubChem CID: 155224688
• Molecular Formula: C37H49ClN4O5S
• Molecular Weight: 697.34 g/mol
• Exact Mass: 696.31
• IUPAC Name: 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea
• SMILES: CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)NC2CCC2)=NC(=O)c2ccc3c(c2)N(CCc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C37H49ClN4O5S/c1-25-7-5-11-34(46-2)32-16-13-29(32)23-42-19-18-26-12-15-30(38)21-27(26)8-3-4-20-47-35-17-14-28(22-33(35)42)36(43)40-48(45,24-25)41-37(44)39-31-9-6-10-31/h5,11-12,14-15,17,21-22,25,29,31-32,34H,3-4,6-10,13,16,18-20,23-24H2,1-2H3,(H2,39,40,41,43,44,45)/b11-5+/t25-,29-,32+,34-,48?/m0/s1
• InChIKey: CIVBWIXBTGURKT-VANWBVHISA-N
• XLogP: 7.12
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.34
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
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 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea?

The IUPAC name of 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea (CID 155224688) is 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea.

What is the SMILES notation for 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea?

The canonical SMILES for 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea is CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)NC2CCC2)=NC(=O)c2ccc3c(c2)N(CCc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea?

The InChIKey is CIVBWIXBTGURKT-VANWBVHISA-N. The full InChI is InChI=1S/C37H49ClN4O5S/c1-25-7-5-11-34(46-2)32-16-13-29(32)23-42-19-18-26-12-15-30(38)21-27(26)8-3-4-20-47-35-17-14-28(22-33(35)42)36(43)40-48(45,24-25)41-37(44)39-31-9-6-10-31/h5,11-12,14-15,17,21-22,25,29,31-32,34H,3-4,6-10,13,16,18-20,23-24H2,1-2H3,(H2,39,40,41,43,44,45)/b11-5+/t25-,29-,32+,34-,48?/m0/s1.

What are the key properties of 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea?

1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea has a molecular weight of 697.34 g/mol, XLogP of 7.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(23S,25E,27S,28R,31R)-7-chloro-27-methoxy-23-methyl-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazapentacyclo[16.14.2.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-cyclobutylurea is sourced from PubChem (CID 155224688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).