(2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C55H58ClN9O7S2 — CID 126655074

About (2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 126655074) has the molecular formula C55H58ClN9O7S2 and a molecular weight of 1062.75 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)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-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 126655074
• Molecular Formula: C55H58ClN9O7S2
• Molecular Weight: 1062.75 g/mol
• Exact Mass: 1061.40
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: [2H]C([2H])([2H])C(C)([C@H](NC(=O)c1cc2cc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)ccc2o1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C([2H])([2H])[2H]
• InChI: InChI=1S/C55H58ClN9O7S2/c1-27-30(4)74-54-46(27)47(33-13-15-36(56)16-14-33)60-41(50-63-62-31(5)65(50)54)24-45(67)59-37-21-40(22-37)71-39-17-18-43-35(19-39)20-44(72-43)52(69)61-49(55(6,7)8)53(70)64-25-38(66)23-42(64)51(68)58-28(2)32-9-11-34(12-10-32)48-29(3)57-26-73-48/h9-20,26,28,37-38,40-42,49,66H,21-25H2,1-8H3,(H,58,68)(H,59,67)(H,61,69)/t28-,37?,38+,40?,41-,42-,49+/m0/s1/i6D3,7D3
• InChIKey: RCXAXCWURZBBTC-DXOMMBLWSA-N
• XLogP: 9.08
• TPSA: 206.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.75
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)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-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 126655074) is (2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)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-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)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-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is [2H]C([2H])([2H])C(C)([C@H](NC(=O)c1cc2cc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)ccc2o1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C([2H])([2H])[2H].

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is RCXAXCWURZBBTC-DXOMMBLWSA-N. The full InChI is InChI=1S/C55H58ClN9O7S2/c1-27-30(4)74-54-46(27)47(33-13-15-36(56)16-14-33)60-41(50-63-62-31(5)65(50)54)24-45(67)59-37-21-40(22-37)71-39-17-18-43-35(19-39)20-44(72-43)52(69)61-49(55(6,7)8)53(70)64-25-38(66)23-42(64)51(68)58-28(2)32-9-11-34(12-10-32)48-29(3)57-26-73-48/h9-20,26,28,37-38,40-42,49,66H,21-25H2,1-8H3,(H,58,68)(H,59,67)(H,61,69)/t28-,37?,38+,40?,41-,42-,49+/m0/s1/i6D3,7D3.

What are the key properties of (2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1062.75 g/mol, XLogP of 9.08, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[5-[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-1-benzofuran-2-carbonyl]amino]-4,4,4-trideuterio-3-methyl-3-(trideuteriomethyl)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126655074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).