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

C49H52N10O5S2 — CID 166735369

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

(2S,4R)-1-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166735369) has the molecular formula C49H52N10O5S2 and a molecular weight of 925.15 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166735369
• Molecular Formula: C49H52N10O5S2
• Molecular Weight: 925.15 g/mol
• Exact Mass: 924.36
• IUPAC Name: (2S,4R)-1-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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=NC(N)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)cc2C#N)C(C)(C)C)cc1
• InChI: InChI=1S/C49H52N10O5S2/c1-25-28(4)66-48-40(25)41(55-44(51)45-57-56-29(5)59(45)48)32-13-11-31(12-14-32)34-17-18-38(35(19-34)21-50)64-23-39(61)54-43(49(6,7)8)47(63)58-22-36(60)20-37(58)46(62)53-26(2)30-9-15-33(16-10-30)42-27(3)52-24-65-42/h9-19,24,26,36-37,43-44,60H,20,22-23,51H2,1-8H3,(H,53,62)(H,54,61)/t26-,36+,37-,43?,44?/m0/s1
• InChIKey: OVPDAQKEZYBFJV-NQXGMECQSA-N
• XLogP: 6.78
• TPSA: 213.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.15
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166735369) is (2S,4R)-1-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-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=NC(N)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)cc2C#N)C(C)(C)C)cc1.

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

The InChIKey is OVPDAQKEZYBFJV-NQXGMECQSA-N. The full InChI is InChI=1S/C49H52N10O5S2/c1-25-28(4)66-48-40(25)41(55-44(51)45-57-56-29(5)59(45)48)32-13-11-31(12-14-32)34-17-18-38(35(19-34)21-50)64-23-39(61)54-43(49(6,7)8)47(63)58-22-36(60)20-37(58)46(62)53-26(2)30-9-15-33(16-10-30)42-27(3)52-24-65-42/h9-19,24,26,36-37,43-44,60H,20,22-23,51H2,1-8H3,(H,53,62)(H,54,61)/t26-,36+,37-,43?,44?/m0/s1.

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

(2S,4R)-1-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 925.15 g/mol, XLogP of 6.78, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[4-[4-(9-amino-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)phenyl]-2-cyanophenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166735369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).