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

C49H54N8O5S2 — CID 166735595

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

(2S,4R)-1-[3,3-dimethyl-2-[[2-[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166735595) has the molecular formula C49H54N8O5S2 and a molecular weight of 899.16 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[[2-[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[3,3-dimethyl-2-[[2-[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166735595
• Molecular Formula: C49H54N8O5S2
• Molecular Weight: 899.16 g/mol
• Exact Mass: 898.37
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[[2-[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COc2ccc(-c3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C49H54N8O5S2/c1-26-30(5)64-48-41(26)42(51-29(4)45-55-54-31(6)57(45)48)35-14-12-33(13-15-35)34-18-20-38(21-19-34)62-24-40(59)53-44(49(7,8)9)47(61)56-23-37(58)22-39(56)46(60)52-27(2)32-10-16-36(17-11-32)43-28(3)50-25-63-43/h10-21,25,27,29,37,39,44,58H,22-24H2,1-9H3,(H,52,60)(H,53,59)/t27-,29-,37+,39-,44?/m0/s1
• InChIKey: MYHIALXOYYNBCE-OTIRFGOGSA-N
• XLogP: 8.01
• TPSA: 163.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.16
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[[2-[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166735595) is (2S,4R)-1-[3,3-dimethyl-2-[[2-[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[3,3-dimethyl-2-[[2-[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COc2ccc(-c3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)cc2)C(C)(C)C)cc1.

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

The InChIKey is MYHIALXOYYNBCE-OTIRFGOGSA-N. The full InChI is InChI=1S/C49H54N8O5S2/c1-26-30(5)64-48-41(26)42(51-29(4)45-55-54-31(6)57(45)48)35-14-12-33(13-15-35)34-18-20-38(21-19-34)62-24-40(59)53-44(49(7,8)9)47(61)56-23-37(58)22-39(56)46(60)52-27(2)32-10-16-36(17-11-32)43-28(3)50-25-63-43/h10-21,25,27,29,37,39,44,58H,22-24H2,1-9H3,(H,52,60)(H,53,59)/t27-,29-,37+,39-,44?/m0/s1.

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

(2S,4R)-1-[3,3-dimethyl-2-[[2-[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 899.16 g/mol, XLogP of 8.01, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[[2-[4-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]phenoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166735595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).