(2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C52H65FN8O8S — CID 163393103

IUPAC(2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)(C)NC(=O)[C@@H]2C[C@@H](OCc3cc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NC(C)(C)c4ccc(C#N)cc4)C(C)C)on3)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
InChIInChI=1S/C52H65FN8O8S/c1-29(2)41(46(65)60-25-36(62)22-38(60)44(63)57-50(7,8)33-15-11-31(24-54)12-16-33)40-21-35(59-69-40)27-68-37-23-39(61(26-37)47(66)43(49(4,5)6)56-48(67)52(53)19-20-52)45(64)58-51(9,10)34-17-13-32(14-18-34)42-30(3)55-28-70-42/h11-18,21,28-29,36-39,41,43,62H,19-20,22-23,25-27H2,1-10H3,(H,56,67)(H,57,63)(H,58,64)/t36-,37-,38+,39+,41-,43-/m1/s1
InChIKeyIGWKIBGOOIQDBS-OOODEZFISA-N
MW981.20 g/mol
LogP6.30
Rot. Bonds16

About (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163393103) has the molecular formula C52H65FN8O8S and a molecular weight of 981.20 g/mol. Its IUPAC name is (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163393103
Molecular FormulaC52H65FN8O8S
Molecular Weight981.20 g/mol
Exact Mass980.46
IUPAC Name(2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(C)(C)NC(=O)[C@@H]2C[C@@H](OCc3cc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NC(C)(C)c4ccc(C#N)cc4)C(C)C)on3)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
InChIInChI=1S/C52H65FN8O8S/c1-29(2)41(46(65)60-25-36(62)22-38(60)44(63)57-50(7,8)33-15-11-31(24-54)12-16-33)40-21-35(59-69-40)27-68-37-23-39(61(26-37)47(66)43(49(4,5)6)56-48(67)52(53)19-20-52)45(64)58-51(9,10)34-17-13-32(14-18-34)42-30(3)55-28-70-42/h11-18,21,28-29,36-39,41,43,62H,19-20,22-23,25-27H2,1-10H3,(H,56,67)(H,57,63)(H,58,64)/t36-,37-,38+,39+,41-,43-/m1/s1
InChIKeyIGWKIBGOOIQDBS-OOODEZFISA-N
XLogP6.30
TPSA220.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.20
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163393103) is (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)(C)NC(=O)[C@@H]2C[C@@H](OCc3cc([C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NC(C)(C)c4ccc(C#N)cc4)C(C)C)on3)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is IGWKIBGOOIQDBS-OOODEZFISA-N. The full InChI is InChI=1S/C52H65FN8O8S/c1-29(2)41(46(65)60-25-36(62)22-38(60)44(63)57-50(7,8)33-15-11-31(24-54)12-16-33)40-21-35(59-69-40)27-68-37-23-39(61(26-37)47(66)43(49(4,5)6)56-48(67)52(53)19-20-52)45(64)58-51(9,10)34-17-13-32(14-18-34)42-30(3)55-28-70-42/h11-18,21,28-29,36-39,41,43,62H,19-20,22-23,25-27H2,1-10H3,(H,56,67)(H,57,63)(H,58,64)/t36-,37-,38+,39+,41-,43-/m1/s1.
What are the key properties of (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 981.20 g/mol, XLogP of 6.30, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(4-cyanophenyl)propan-2-yl]-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163393103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).