methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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

C48H50Cl2N10O9S2 — CID 129177539

About methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 129177539) has the molecular formula C48H50Cl2N10O9S2 and a molecular weight of 1046.03 g/mol. Its IUPAC name is methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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: 129177539
• Molecular Formula: C48H50Cl2N10O9S2
• Molecular Weight: 1046.03 g/mol
• Exact Mass: 1044.26
• IUPAC Name: methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=NC(CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C48H50Cl2N10O9S2/c1-25-37-39(29-7-11-31(49)12-8-29)53-33(23-35(61)65-5)43-57-55-27(3)59(43)47(37)70-41(25)45(63)51-15-17-67-19-21-69-22-20-68-18-16-52-46(64)42-26(2)38-40(30-9-13-32(50)14-10-30)54-34(24-36(62)66-6)44-58-56-28(4)60(44)48(38)71-42/h7-14,33-34H,15-24H2,1-6H3,(H,51,63)(H,52,64)
• InChIKey: OXPSRAUYASKPDQ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 224.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.03
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 129177539) is methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCOCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=NC(CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 OXPSRAUYASKPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50Cl2N10O9S2/c1-25-37-39(29-7-11-31(49)12-8-29)53-33(23-35(61)65-5)43-57-55-27(3)59(43)47(37)70-41(25)45(63)51-15-17-67-19-21-69-22-20-68-18-16-52-46(64)42-26(2)38-40(30-9-13-32(50)14-10-30)54-34(24-36(62)66-6)44-58-56-28(4)60(44)48(38)71-42/h7-14,33-34H,15-24H2,1-6H3,(H,51,63)(H,52,64).

What are the key properties of methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 1046.03 g/mol, XLogP of 6.63, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-(4-chlorophenyl)-4-[2-[2-[2-[2-[[7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-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 129177539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).