1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C53H59FN6O8S2 — CID 175472756

About 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175472756) has the molecular formula C53H59FN6O8S2 and a molecular weight of 991.22 g/mol. Its IUPAC name is 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-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: 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175472756
• Molecular Formula: C53H59FN6O8S2
• Molecular Weight: 991.22 g/mol
• Exact Mass: 990.38
• IUPAC Name: 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-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)C2CC(O)CN2C(=O)C(NC(=O)CCN2CCN(CCOc3ccc(Oc4c(C(=O)c5cccc(F)c5)sc5cc(O)ccc45)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H59FN6O8S2/c1-32(34-9-11-35(12-10-34)48-33(2)55-31-69-48)56-51(65)43-28-39(62)30-60(43)52(66)50(53(3,4)5)57-45(63)19-20-58-21-23-59(24-22-58)25-26-67-40-14-16-41(17-15-40)68-47-42-18-13-38(61)29-44(42)70-49(47)46(64)36-7-6-8-37(54)27-36/h6-18,27,29,31-32,39,43,50,61-62H,19-26,28,30H2,1-5H3,(H,56,65)(H,57,63)/t32-,39?,43?,50?/m0/s1
• InChIKey: KXHSFYOVOYZAAX-UQFCIEAESA-N
• XLogP: 7.96
• TPSA: 173.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.22
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-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 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175472756) is 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-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 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-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 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-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)C2CC(O)CN2C(=O)C(NC(=O)CCN2CCN(CCOc3ccc(Oc4c(C(=O)c5cccc(F)c5)sc5cc(O)ccc45)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KXHSFYOVOYZAAX-UQFCIEAESA-N. The full InChI is InChI=1S/C53H59FN6O8S2/c1-32(34-9-11-35(12-10-34)48-33(2)55-31-69-48)56-51(65)43-28-39(62)30-60(43)52(66)50(53(3,4)5)57-45(63)19-20-58-21-23-59(24-22-58)25-26-67-40-14-16-41(17-15-40)68-47-42-18-13-38(61)29-44(42)70-49(47)46(64)36-7-6-8-37(54)27-36/h6-18,27,29,31-32,39,43,50,61-62H,19-26,28,30H2,1-5H3,(H,56,65)(H,57,63)/t32-,39?,43?,50?/m0/s1.

What are the key properties of 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-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 991.22 g/mol, XLogP of 7.96, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-[2-[4-[[2-(3-fluorobenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propanoylamino]-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 175472756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).