methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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

C44H42Cl2N10O7S2 — CID 123131640

About methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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 123131640) has the molecular formula C44H42Cl2N10O7S2 and a molecular weight of 957.92 g/mol. Its IUPAC name is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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: 123131640
• Molecular Formula: C44H42Cl2N10O7S2
• Molecular Weight: 957.92 g/mol
• Exact Mass: 956.21
• IUPAC Name: methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C44H42Cl2N10O7S2/c1-21-33-35(25-7-11-27(45)12-8-25)49-29(19-31(57)61-5)39-53-51-23(3)55(39)43(33)64-37(21)41(59)47-15-17-63-18-16-48-42(60)38-22(2)34-36(26-9-13-28(46)14-10-26)50-30(20-32(58)62-6)40-54-52-24(4)56(40)44(34)65-38/h7-14,29-30H,15-20H2,1-6H3,(H,47,59)(H,48,60)/t29-,30+
• InChIKey: IILSMUNFMHIYSW-RNPORBBMSA-N
• XLogP: 6.60
• TPSA: 206.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.92
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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 123131640) is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)NCCOCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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 IILSMUNFMHIYSW-RNPORBBMSA-N. The full InChI is InChI=1S/C44H42Cl2N10O7S2/c1-21-33-35(25-7-11-27(45)12-8-25)49-29(19-31(57)61-5)39-53-51-23(3)55(39)43(33)64-37(21)41(59)47-15-17-63-18-16-48-42(60)38-22(2)34-36(26-9-13-28(46)14-10-26)50-30(20-32(58)62-6)40-54-52-24(4)56(40)44(34)65-38/h7-14,29-30H,15-20H2,1-6H3,(H,47,59)(H,48,60)/t29-,30+.

What are the key properties of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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 957.92 g/mol, XLogP of 6.60, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[2-[2-[[(9R)-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]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 123131640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).