(2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C57H68ClN9O8S2 — CID 126671220

About (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126671220) has the molecular formula C57H68ClN9O8S2 and a molecular weight of 1106.81 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 126671220
• Molecular Formula: C57H68ClN9O8S2
• Molecular Weight: 1106.81 g/mol
• Exact Mass: 1105.43
• IUPAC Name: (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCOCCCOc2ccc(NC(=O)CC3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C(C)C)nnc43)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H68ClN9O8S2/c1-33(2)52-64-65-53-44(62-49(38-15-17-40(58)18-16-38)48-34(3)36(5)77-56(48)67(52)53)28-46(69)61-41-19-21-43(22-20-41)75-26-10-24-73-23-9-25-74-31-47(70)63-51(57(6,7)8)55(72)66-30-42(68)27-45(66)54(71)59-29-37-11-13-39(14-12-37)50-35(4)60-32-76-50/h11-22,32-33,42,44-45,51,68H,9-10,23-31H2,1-8H3,(H,59,71)(H,61,69)(H,63,70)/t42-,44?,45+,51?/m1/s1
• InChIKey: FKRLOLXJWGTVGR-WQQDRGCPSA-N
• XLogP: 9.08
• TPSA: 211.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.81
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 126671220) is (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCOCCCOc2ccc(NC(=O)CC3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C(C)C)nnc43)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FKRLOLXJWGTVGR-WQQDRGCPSA-N. The full InChI is InChI=1S/C57H68ClN9O8S2/c1-33(2)52-64-65-53-44(62-49(38-15-17-40(58)18-16-38)48-34(3)36(5)77-56(48)67(52)53)28-46(69)61-41-19-21-43(22-20-41)75-26-10-24-73-23-9-25-74-31-47(70)63-51(57(6,7)8)55(72)66-30-42(68)27-45(66)54(71)59-29-37-11-13-39(14-12-37)50-35(4)60-32-76-50/h11-22,32-33,42,44-45,51,68H,9-10,23-31H2,1-8H3,(H,59,71)(H,61,69)(H,63,70)/t42-,44?,45+,51?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1106.81 g/mol, XLogP of 9.08, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[3-[3-[4-[[2-[7-(4-chlorophenyl)-4,5-dimethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126671220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).