(2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C52H49FN6O6S — CID 167181327

IUPAC(2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)Cc1ccc(-c2ccn(CCOc3ccc(Oc4c(-c5ccc(F)cc5)sc5cc(O)ccc45)cc3)n2)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C52H49FN6O6S/c1-52(2,3)49(51(63)59-25-4-5-44(59)50(62)55-32-35-8-6-34(31-54)7-9-35)56-46(61)29-33-10-12-36(13-11-33)43-24-26-58(57-43)27-28-64-40-19-21-41(22-20-40)65-47-42-23-18-39(60)30-45(42)66-48(47)37-14-16-38(53)17-15-37/h6-24,26,30,44,49,60H,4-5,25,27-29,32H2,1-3H3,(H,55,62)(H,56,61)/t44-,49+/m0/s1
InChIKeyVBIPZOPMHWRCEW-AFRCBTSSSA-N
MW905.07 g/mol
LogP9.40
Rot. Bonds15

About (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 167181327) has the molecular formula C52H49FN6O6S and a molecular weight of 905.07 g/mol. Its IUPAC name is (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID167181327
Molecular FormulaC52H49FN6O6S
Molecular Weight905.07 g/mol
Exact Mass904.34
IUPAC Name(2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)Cc1ccc(-c2ccn(CCOc3ccc(Oc4c(-c5ccc(F)cc5)sc5cc(O)ccc45)cc3)n2)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C52H49FN6O6S/c1-52(2,3)49(51(63)59-25-4-5-44(59)50(62)55-32-35-8-6-34(31-54)7-9-35)56-46(61)29-33-10-12-36(13-11-33)43-24-26-58(57-43)27-28-64-40-19-21-41(22-20-40)65-47-42-23-18-39(60)30-45(42)66-48(47)37-14-16-38(53)17-15-37/h6-24,26,30,44,49,60H,4-5,25,27-29,32H2,1-3H3,(H,55,62)(H,56,61)/t44-,49+/m0/s1
InChIKeyVBIPZOPMHWRCEW-AFRCBTSSSA-N
XLogP9.40
TPSA158.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.07
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 167181327) is (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)Cc1ccc(-c2ccn(CCOc3ccc(Oc4c(-c5ccc(F)cc5)sc5cc(O)ccc45)cc3)n2)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VBIPZOPMHWRCEW-AFRCBTSSSA-N. The full InChI is InChI=1S/C52H49FN6O6S/c1-52(2,3)49(51(63)59-25-4-5-44(59)50(62)55-32-35-8-6-34(31-54)7-9-35)56-46(61)29-33-10-12-36(13-11-33)43-24-26-58(57-43)27-28-64-40-19-21-41(22-20-40)65-47-42-23-18-39(60)30-45(42)66-48(47)37-14-16-38(53)17-15-37/h6-24,26,30,44,49,60H,4-5,25,27-29,32H2,1-3H3,(H,55,62)(H,56,61)/t44-,49+/m0/s1.
What are the key properties of (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 905.07 g/mol, XLogP of 9.40, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyanophenyl)methyl]-1-[(2S)-2-[[2-[4-[1-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]pyrazol-3-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167181327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).