(2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H59ClN12O5S2 — CID 145261931

About (2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 145261931) has the molecular formula C53H59ClN12O5S2 and a molecular weight of 1043.72 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-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-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 145261931
• Molecular Formula: C53H59ClN12O5S2
• Molecular Weight: 1043.72 g/mol
• Exact Mass: 1042.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-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@H](C(C)C)N2CC(c3ccnc(OC4CC(CNC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)n3)C=N2)cc1
• InChI: InChI=1S/C53H59ClN12O5S2/c1-27(2)47(51(70)64-25-39(67)20-43(64)50(69)59-29(4)34-8-10-36(11-9-34)48-30(5)57-26-72-48)65-24-37(23-58-65)41-16-17-55-53(61-41)71-40-18-33(19-40)22-56-44(68)21-42-49-63-62-32(7)66(49)52-45(28(3)31(6)73-52)46(60-42)35-12-14-38(54)15-13-35/h8-17,23,26-27,29,33,37,39-40,42-43,47,67H,18-22,24-25H2,1-7H3,(H,56,68)(H,59,69)/t29-,33?,37?,39+,40?,42-,43-,47-/m0/s1
• InChIKey: BMUBLVHUOCCITP-DESXPUECSA-N
• XLogP: 7.63
• TPSA: 205.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.72
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-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-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 145261931) is (2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-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-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-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-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-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@H](C(C)C)N2CC(c3ccnc(OC4CC(CNC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)n3)C=N2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is BMUBLVHUOCCITP-DESXPUECSA-N. The full InChI is InChI=1S/C53H59ClN12O5S2/c1-27(2)47(51(70)64-25-39(67)20-43(64)50(69)59-29(4)34-8-10-36(11-9-34)48-30(5)57-26-72-48)65-24-37(23-58-65)41-16-17-55-53(61-41)71-40-18-33(19-40)22-56-44(68)21-42-49-63-62-32(7)66(49)52-45(28(3)31(6)73-52)46(60-42)35-12-14-38(54)15-13-35/h8-17,23,26-27,29,33,37,39-40,42-43,47,67H,18-22,24-25H2,1-7H3,(H,56,68)(H,59,69)/t29-,33?,37?,39+,40?,42-,43-,47-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1043.72 g/mol, XLogP of 7.63, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[2-[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]methyl]cyclobutyl]oxypyrimidin-4-yl]-3,4-dihydropyrazol-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145261931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).