(2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H68ClN11O5S2 — CID 126654730

About (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 126654730) has the molecular formula C55H68ClN11O5S2 and a molecular weight of 1062.81 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 126654730
• Molecular Formula: C55H68ClN11O5S2
• Molecular Weight: 1062.81 g/mol
• Exact Mass: 1061.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(C3CC4(C3)CN(C(=O)C[C@@H]3N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc53)C4)[C@@H](C)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H68ClN11O5S2/c1-30-24-63(26-44(69)60-49(54(7,8)9)52(72)66-25-41(68)20-43(66)51(71)58-32(3)36-10-12-38(13-11-36)48-33(4)57-29-73-48)18-19-65(30)40-22-55(23-40)27-64(28-55)45(70)21-42-50-62-61-35(6)67(50)53-46(31(2)34(5)74-53)47(59-42)37-14-16-39(56)17-15-37/h10-17,29-30,32,40-43,49,68H,18-28H2,1-9H3,(H,58,71)(H,60,69)/t30-,32?,41+,42-,43-,49+/m0/s1
• InChIKey: VZGSTGJLFOTJBZ-KDEIZLHISA-N
• XLogP: 6.99
• TPSA: 181.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.81
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 126654730) is (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CN2CCN(C3CC4(C3)CN(C(=O)C[C@@H]3N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc53)C4)[C@@H](C)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is VZGSTGJLFOTJBZ-KDEIZLHISA-N. The full InChI is InChI=1S/C55H68ClN11O5S2/c1-30-24-63(26-44(69)60-49(54(7,8)9)52(72)66-25-41(68)20-43(66)51(71)58-32(3)36-10-12-38(13-11-36)48-33(4)57-29-73-48)18-19-65(30)40-22-55(23-40)27-64(28-55)45(70)21-42-50-62-61-35(6)67(50)53-46(31(2)34(5)74-53)47(59-42)37-14-16-39(56)17-15-37/h10-17,29-30,32,40-43,49,68H,18-28H2,1-9H3,(H,58,71)(H,60,69)/t30-,32?,41+,42-,43-,49+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1062.81 g/mol, XLogP of 6.99, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[(3S)-4-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]-2-azaspiro[3.3]heptan-6-yl]-3-methylpiperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126654730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).