(2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H67ClN6O8S — CID 175022359

About (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175022359) has the molecular formula C56H67ClN6O8S and a molecular weight of 1019.71 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175022359
• Molecular Formula: C56H67ClN6O8S
• Molecular Weight: 1019.71 g/mol
• Exact Mass: 1018.44
• IUPAC Name: (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCC(=O)N2CCN(CCOc3ccc(C(=C(CCCl)c4ccc(O)cc4)c4ccc(O)cc4)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H67ClN6O8S/c1-37-52(72-36-59-37)42-11-9-38(10-12-42)34-58-54(69)48-33-45(66)35-63(48)55(70)53(56(2,3)4)60-49(67)7-5-6-8-50(68)62-29-27-61(28-30-62)31-32-71-46-23-17-41(18-24-46)51(40-15-21-44(65)22-16-40)47(25-26-57)39-13-19-43(64)20-14-39/h9-24,36,45,48,53,64-66H,5-8,25-35H2,1-4H3,(H,58,69)(H,60,67)/t45-,48+,53?/m1/s1
• InChIKey: ICJQPQNDKACMDD-PGUXLAKZSA-N
• XLogP: 8.01
• TPSA: 184.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.71
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175022359) is (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCC(=O)N2CCN(CCOc3ccc(C(=C(CCCl)c4ccc(O)cc4)c4ccc(O)cc4)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ICJQPQNDKACMDD-PGUXLAKZSA-N. The full InChI is InChI=1S/C56H67ClN6O8S/c1-37-52(72-36-59-37)42-11-9-38(10-12-42)34-58-54(69)48-33-45(66)35-63(48)55(70)53(56(2,3)4)60-49(67)7-5-6-8-50(68)62-29-27-61(28-30-62)31-32-71-46-23-17-41(18-24-46)51(40-15-21-44(65)22-16-40)47(25-26-57)39-13-19-43(64)20-14-39/h9-24,36,45,48,53,64-66H,5-8,25-35H2,1-4H3,(H,58,69)(H,60,67)/t45-,48+,53?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1019.71 g/mol, XLogP of 8.01, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[6-[4-[2-[4-[4-chloro-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175022359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).