3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C44H45ClN8O8S2 — CID 146312567

About 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146312567) has the molecular formula C44H45ClN8O8S2 and a molecular weight of 913.48 g/mol. Its IUPAC name is 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 146312567
• Molecular Formula: C44H45ClN8O8S2
• Molecular Weight: 913.48 g/mol
• Exact Mass: 912.25
• IUPAC Name: 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)C3CCCC(S(=O)(=O)NCc4cc(C(CC(=O)O)c5cc(OC)c6c(c5)nnn6C)ccc4C)C3)c2C)-n2cnnc21
• InChI: InChI=1S/C44H45ClN8O8S2/c1-23-9-10-26(32(19-36(54)55)28-17-33-40(35(18-28)60-4)52(3)51-49-33)15-29(23)21-47-63(58,59)31-8-6-7-27(16-31)41(57)42-24(2)38-39(25-11-13-30(45)14-12-25)48-34(20-37(56)61-5)43-50-46-22-53(43)44(38)62-42/h9-15,17-18,22,27,31-32,34,47H,6-8,16,19-21H2,1-5H3,(H,54,55)/t27?,31?,32?,34-/m0/s1
• InChIKey: JKQHNSZTNKVKOI-NLIHEEJASA-N
• XLogP: 6.81
• TPSA: 209.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.48
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 146312567) is 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)C3CCCC(S(=O)(=O)NCc4cc(C(CC(=O)O)c5cc(OC)c6c(c5)nnn6C)ccc4C)C3)c2C)-n2cnnc21.

What is the InChIKey of 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is JKQHNSZTNKVKOI-NLIHEEJASA-N. The full InChI is InChI=1S/C44H45ClN8O8S2/c1-23-9-10-26(32(19-36(54)55)28-17-33-40(35(18-28)60-4)52(3)51-49-33)15-29(23)21-47-63(58,59)31-8-6-7-27(16-31)41(57)42-24(2)38-39(25-11-13-30(45)14-12-25)48-34(20-37(56)61-5)43-50-46-22-53(43)44(38)62-42/h9-15,17-18,22,27,31-32,34,47H,6-8,16,19-21H2,1-5H3,(H,54,55)/t27?,31?,32?,34-/m0/s1.

What are the key properties of 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 913.48 g/mol, XLogP of 6.81, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[3-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclohexyl]sulfonylamino]methyl]-4-methylphenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146312567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).