[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid

C61H66BrF2N6O12PS2 — CID 166594211

IUPAC[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(F)(F)c1ccc2sc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N(CCC(=O)NCCCCCCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)c3ccc(Br)cc3)C(C)(C)C)cc2c1
InChIInChI=1S/C61H66BrF2N6O12PS2/c1-5-80-83(78,79)61(63,64)37-14-25-50-36(31-37)32-51(85-50)54(74)68-53(59(2,3)4)56(76)70-29-12-13-47(70)55(75)69(40-18-15-38(62)16-19-40)30-26-52(73)65-27-10-8-6-7-9-11-28-66-58(84)67-39-17-22-44-43(33-39)57(77)82-60(44)45-23-20-41(71)34-48(45)81-49-35-42(72)21-24-46(49)60/h14-25,31-35,47,53,71-72H,5-13,26-30H2,1-4H3,(H,65,73)(H,68,74)(H,78,79)(H2,66,67,84)/t47-,53+/m0/s1
InChIKeyNJUGAJLPUZHXDF-KHWFVSCQSA-N
MW1288.24 g/mol
LogP11.92
Rot. Bonds22

About [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid

[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid (PubChem CID 166594211) has the molecular formula C61H66BrF2N6O12PS2 and a molecular weight of 1288.24 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid
PubChem CID166594211
Molecular FormulaC61H66BrF2N6O12PS2
Molecular Weight1288.24 g/mol
Exact Mass1286.31
IUPAC Name[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(F)(F)c1ccc2sc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N(CCC(=O)NCCCCCCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)c3ccc(Br)cc3)C(C)(C)C)cc2c1
InChIInChI=1S/C61H66BrF2N6O12PS2/c1-5-80-83(78,79)61(63,64)37-14-25-50-36(31-37)32-51(85-50)54(74)68-53(59(2,3)4)56(76)70-29-12-13-47(70)55(75)69(40-18-15-38(62)16-19-40)30-26-52(73)65-27-10-8-6-7-9-11-28-66-58(84)67-39-17-22-44-43(33-39)57(77)82-60(44)45-23-20-41(71)34-48(45)81-49-35-42(72)21-24-46(49)60/h14-25,31-35,47,53,71-72H,5-13,26-30H2,1-4H3,(H,65,73)(H,68,74)(H,78,79)(H2,66,67,84)/t47-,53+/m0/s1
InChIKeyNJUGAJLPUZHXDF-KHWFVSCQSA-N
XLogP11.92
TPSA245.40 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001288.24
LogP ≤ 511.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid?
The IUPAC name of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid (CID 166594211) is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid.
What is the SMILES notation for [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid?
The canonical SMILES for [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(F)(F)c1ccc2sc(C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N(CCC(=O)NCCCCCCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)c3ccc(Br)cc3)C(C)(C)C)cc2c1.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid?
The InChIKey is NJUGAJLPUZHXDF-KHWFVSCQSA-N. The full InChI is InChI=1S/C61H66BrF2N6O12PS2/c1-5-80-83(78,79)61(63,64)37-14-25-50-36(31-37)32-51(85-50)54(74)68-53(59(2,3)4)56(76)70-29-12-13-47(70)55(75)69(40-18-15-38(62)16-19-40)30-26-52(73)65-27-10-8-6-7-9-11-28-66-58(84)67-39-17-22-44-43(33-39)57(77)82-60(44)45-23-20-41(71)34-48(45)81-49-35-42(72)21-24-46(49)60/h14-25,31-35,47,53,71-72H,5-13,26-30H2,1-4H3,(H,65,73)(H,68,74)(H,78,79)(H2,66,67,84)/t47-,53+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid?
[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid has a molecular weight of 1288.24 g/mol, XLogP of 11.92, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[8-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]octylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-ethoxyphosphinic acid is sourced from PubChem (CID 166594211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).