methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C37H35ClN8O7S — CID 163932928

About methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 163932928) has the molecular formula C37H35ClN8O7S and a molecular weight of 771.26 g/mol. Its IUPAC name is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 163932928
• Molecular Formula: C37H35ClN8O7S
• Molecular Weight: 771.26 g/mol
• Exact Mass: 770.20
• IUPAC Name: methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC5OC53)C4=O)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C37H35ClN8O7S/c1-17-27-29(19-8-10-20(38)11-9-19)41-23(16-26(48)52-3)32-44-43-18(2)45(32)37(27)54-31(17)33(49)40-15-5-14-39-22-7-4-6-21-28(22)36(51)46(35(21)50)24-12-13-25(47)42-34-30(24)53-34/h4,6-11,23-24,30,34,39H,5,12-16H2,1-3H3,(H,40,49)(H,42,47)/t23-,24?,30?,34?/m0/s1
• InChIKey: RKFWHOFRUSLZEP-QQNCMGAUSA-N
• XLogP: 3.89
• TPSA: 189.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.26
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 163932928) is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC5OC53)C4=O)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is RKFWHOFRUSLZEP-QQNCMGAUSA-N. The full InChI is InChI=1S/C37H35ClN8O7S/c1-17-27-29(19-8-10-20(38)11-9-19)41-23(16-26(48)52-3)32-44-43-18(2)45(32)37(27)54-31(17)33(49)40-15-5-14-39-22-7-4-6-21-28(22)36(51)46(35(21)50)24-12-13-25(47)42-34-30(24)53-34/h4,6-11,23-24,30,34,39H,5,12-16H2,1-3H3,(H,40,49)(H,42,47)/t23-,24?,30?,34?/m0/s1.

What are the key properties of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 771.26 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[3-[[1,3-dioxo-2-(3-oxo-8-oxa-2-azabicyclo[5.1.0]octan-6-yl)isoindol-4-yl]amino]propylcarbamoyl]-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 163932928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).