methyl 2-[(9S)-7-(4-chlorophenyl)-4-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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

C75H86Cl2N14O9S4 — CID 146201859

About methyl 2-[(9S)-7-(4-chlorophenyl)-4-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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 146201859) has the molecular formula C75H86Cl2N14O9S4 and a molecular weight of 1526.78 g/mol. Its IUPAC name is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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: 146201859
• Molecular Formula: C75H86Cl2N14O9S4
• Molecular Weight: 1526.78 g/mol
• Exact Mass: 1524.50
• IUPAC Name: methyl 2-[(9S)-7-(4-chlorophenyl)-4-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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)NCCCCCCCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)SCCCCCCNC(=O)c3sc4c(c3C)C(c3ccc(Cl)cc3)=N[C@@H](CC(=O)OC)c3nnc(C)n3-4)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C75H86Cl2N14O9S4/c1-42-59-61(48-26-30-51(76)31-27-48)82-53(38-57(93)99-8)67-87-85-45(4)90(67)73(59)103-63(42)70(96)78-34-16-12-10-11-15-21-56(92)84-66(72(98)89-36-19-20-55(89)69(95)80-40-47-22-24-50(25-23-47)65-44(3)81-41-101-65)75(6,7)102-37-18-14-13-17-35-79-71(97)64-43(2)60-62(49-28-32-52(77)33-29-49)83-54(39-58(94)100-9)68-88-86-46(5)91(68)74(60)104-64/h22-33,41,53-55,66H,10-21,34-40H2,1-9H3,(H,78,96)(H,79,97)(H,80,95)(H,84,92)/t53-,54-,55-,66+/m0/s1
• InChIKey: UBKDTQXBVDBRJH-YMQILDSNSA-N
• XLogP: 13.22
• TPSA: 288.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.78
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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 146201859) is methyl 2-[(9S)-7-(4-chlorophenyl)-4-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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)NCCCCCCCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)SCCCCCCNC(=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-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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 UBKDTQXBVDBRJH-YMQILDSNSA-N. The full InChI is InChI=1S/C75H86Cl2N14O9S4/c1-42-59-61(48-26-30-51(76)31-27-48)82-53(38-57(93)99-8)67-87-85-45(4)90(67)73(59)103-63(42)70(96)78-34-16-12-10-11-15-21-56(92)84-66(72(98)89-36-19-20-55(89)69(95)80-40-47-22-24-50(25-23-47)65-44(3)81-41-101-65)75(6,7)102-37-18-14-13-17-35-79-71(97)64-43(2)60-62(49-28-32-52(77)33-29-49)83-54(39-58(94)100-9)68-88-86-46(5)91(68)74(60)104-64/h22-33,41,53-55,66H,10-21,34-40H2,1-9H3,(H,78,96)(H,79,97)(H,80,95)(H,84,92)/t53-,54-,55-,66+/m0/s1.

What are the key properties of methyl 2-[(9S)-7-(4-chlorophenyl)-4-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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 1526.78 g/mol, XLogP of 13.22, 31 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-(4-chlorophenyl)-4-[[8-[[(2R)-3-[6-[[(9S)-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]hexylsulfanyl]-3-methyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-8-oxooctyl]carbamoyl]-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 146201859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).