(2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H58ClN11O8S — CID 126654686

About (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 126654686) has the molecular formula C52H58ClN11O8S and a molecular weight of 1032.62 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 126654686
• Molecular Formula: C52H58ClN11O8S
• Molecular Weight: 1032.62 g/mol
• Exact Mass: 1031.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1noc(-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COc3ccc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)nc3)C(C)(C)C)cc2)n1
• InChI: InChI=1S/C52H58ClN11O8S/c1-26-28(3)73-51-44(26)45(32-13-15-34(53)16-14-32)58-39(47-61-60-30(5)64(47)51)22-41(66)57-35-19-38(20-35)71-43-18-17-37(23-54-43)70-25-42(67)59-46(52(6,7)8)50(69)63-24-36(65)21-40(63)48(68)55-27(2)31-9-11-33(12-10-31)49-56-29(4)62-72-49/h9-18,23,27,35-36,38-40,46,65H,19-22,24-25H2,1-8H3,(H,55,68)(H,57,66)(H,59,67)/t27-,35?,36+,38?,39-,40-,46+/m0/s1
• InChIKey: GLYFRSYPAVTEMF-RTTUTIKVSA-N
• XLogP: 6.42
• TPSA: 241.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 126654686) is (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1noc(-c2ccc([C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COc3ccc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)nc3)C(C)(C)C)cc2)n1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GLYFRSYPAVTEMF-RTTUTIKVSA-N. The full InChI is InChI=1S/C52H58ClN11O8S/c1-26-28(3)73-51-44(26)45(32-13-15-34(53)16-14-32)58-39(47-61-60-30(5)64(47)51)22-41(66)57-35-19-38(20-35)71-43-18-17-37(23-54-43)70-25-42(67)59-46(52(6,7)8)50(69)63-24-36(65)21-40(63)48(68)55-27(2)31-9-11-33(12-10-31)49-56-29(4)62-72-49/h9-18,23,27,35-36,38-40,46,65H,19-22,24-25H2,1-8H3,(H,55,68)(H,57,66)(H,59,67)/t27-,35?,36+,38?,39-,40-,46+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1032.62 g/mol, XLogP of 6.42, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[[6-[3-[[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]amino]cyclobutyl]oxy-3-pyridinyl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126654686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).