(2S,4R)-1-[2-[[2-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H55N11O6S2 — CID 166735406

About (2S,4R)-1-[2-[[2-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-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-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166735406) has the molecular formula C53H55N11O6S2 and a molecular weight of 1006.23 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-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-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166735406
• Molecular Formula: C53H55N11O6S2
• Molecular Weight: 1006.23 g/mol
• Exact Mass: 1005.38
• IUPAC Name: (2S,4R)-1-[2-[[2-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nnc(C[C@@H]2N=C(c3ccc(-c4ccc(OCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)c(C#N)c4)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)o1
• InChI: InChI=1S/C53H55N11O6S2/c1-27-30(4)72-52-45(27)46(57-40(22-44-61-60-32(6)70-44)49-62-59-31(5)64(49)52)35-14-12-34(13-15-35)37-18-19-42(38(20-37)23-54)69-25-43(66)58-48(53(7,8)9)51(68)63-24-39(65)21-41(63)50(67)56-28(2)33-10-16-36(17-11-33)47-29(3)55-26-71-47/h10-20,26,28,39-41,48,65H,21-22,24-25H2,1-9H3,(H,56,67)(H,58,66)/t28-,39+,40-,41-,48?/m0/s1
• InChIKey: WURHISMHWVLWSP-JSCSPGPNSA-N
• XLogP: 7.80
• TPSA: 226.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.23
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-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-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166735406) is (2S,4R)-1-[2-[[2-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-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-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-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-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1nnc(C[C@@H]2N=C(c3ccc(-c4ccc(OCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)c(C#N)c4)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)o1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WURHISMHWVLWSP-JSCSPGPNSA-N. The full InChI is InChI=1S/C53H55N11O6S2/c1-27-30(4)72-52-45(27)46(57-40(22-44-61-60-32(6)70-44)49-62-59-31(5)64(49)52)35-14-12-34(13-15-35)37-18-19-42(38(20-37)23-54)69-25-43(66)58-48(53(7,8)9)51(68)63-24-39(65)21-41(63)50(67)56-28(2)33-10-16-36(17-11-33)47-29(3)55-26-71-47/h10-20,26,28,39-41,48,65H,21-22,24-25H2,1-9H3,(H,56,67)(H,58,66)/t28-,39+,40-,41-,48?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-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-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-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 1006.23 g/mol, XLogP of 7.80, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[2-cyano-4-[4-[(9S)-4,5,13-trimethyl-9-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-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]-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 166735406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).