(2S,4R)-1-[2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C54H63BrN6O8S2 — CID 146526732

About (2S,4R)-1-[2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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 146526732) has the molecular formula C54H63BrN6O8S2 and a molecular weight of 1068.17 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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: 146526732
• Molecular Formula: C54H63BrN6O8S2
• Molecular Weight: 1068.17 g/mol
• Exact Mass: 1066.33
• IUPAC Name: (2S,4R)-1-[2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(Oc3ccc(OCCN4CCN(CCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)c(-c3ccc(Br)cc3)sc2c1
• InChI: InChI=1S/C54H63BrN6O8S2/c1-34(36-7-9-37(10-8-36)49-35(2)56-33-70-49)57-52(64)45-29-40(62)31-61(45)53(65)51(54(3,4)5)58-47(63)32-67-27-25-59-21-23-60(24-22-59)26-28-68-41-15-17-42(18-16-41)69-48-44-20-19-43(66-6)30-46(44)71-50(48)38-11-13-39(55)14-12-38/h7-20,30,33-34,40,45,51,62H,21-29,31-32H2,1-6H3,(H,57,64)(H,58,63)/t34-,40+,45-,51?/m0/s1
• InChIKey: LDIOIUVLUGHPLZ-HKUHEOQYSA-N
• XLogP: 8.95
• TPSA: 155.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.17
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146526732) is (2S,4R)-1-[2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1ccc2c(Oc3ccc(OCCN4CCN(CCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)c(-c3ccc(Br)cc3)sc2c1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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 LDIOIUVLUGHPLZ-HKUHEOQYSA-N. The full InChI is InChI=1S/C54H63BrN6O8S2/c1-34(36-7-9-37(10-8-36)49-35(2)56-33-70-49)57-52(64)45-29-40(62)31-61(45)53(65)51(54(3,4)5)58-47(63)32-67-27-25-59-21-23-60(24-22-59)26-28-68-41-15-17-42(18-16-41)69-48-44-20-19-43(66-6)30-46(44)71-50(48)38-11-13-39(55)14-12-38/h7-20,30,33-34,40,45,51,62H,21-29,31-32H2,1-6H3,(H,57,64)(H,58,63)/t34-,40+,45-,51?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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 1068.17 g/mol, XLogP of 8.95, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethoxy]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 146526732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).