[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

C52H60F3N7O7S — CID 164846483

IUPAC[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(C#N)c(C(F)(F)F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1
InChIInChI=1S/C52H60F3N7O7S/c1-30-13-14-38(46-32(3)60-69-34(46)5)23-43(30)61(40-20-19-39(26-56)42(24-40)52(53,54)55)21-11-10-12-22-67-28-45(64)59-48(51(7,8)9)50(66)62-27-41(68-35(6)63)25-44(62)49(65)58-31(2)36-15-17-37(18-16-36)47-33(4)57-29-70-47/h13-20,23-24,29,31,41,44,48H,10-12,21-22,25,27-28H2,1-9H3,(H,58,65)(H,59,64)/t31-,41+,44-,48+/m0/s1
InChIKeyIIOZXPZJZWEVBY-NTXOHCAQSA-N
MW984.15 g/mol
LogP9.86
Rot. Bonds18

About [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 164846483) has the molecular formula C52H60F3N7O7S and a molecular weight of 984.15 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
PubChem CID164846483
Molecular FormulaC52H60F3N7O7S
Molecular Weight984.15 g/mol
Exact Mass983.42
IUPAC Name[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(C#N)c(C(F)(F)F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1
InChIInChI=1S/C52H60F3N7O7S/c1-30-13-14-38(46-32(3)60-69-34(46)5)23-43(30)61(40-20-19-39(26-56)42(24-40)52(53,54)55)21-11-10-12-22-67-28-45(64)59-48(51(7,8)9)50(66)62-27-41(68-35(6)63)25-44(62)49(65)58-31(2)36-15-17-37(18-16-36)47-33(4)57-29-70-47/h13-20,23-24,29,31,41,44,48H,10-12,21-22,25,27-28H2,1-9H3,(H,58,65)(H,59,64)/t31-,41+,44-,48+/m0/s1
InChIKeyIIOZXPZJZWEVBY-NTXOHCAQSA-N
XLogP9.86
TPSA179.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.15
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 164846483) is [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)COCCCCCN(c2ccc(C#N)c(C(F)(F)F)c2)c2cc(-c3c(C)noc3C)ccc2C)C(C)(C)C)C1.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?
The InChIKey is IIOZXPZJZWEVBY-NTXOHCAQSA-N. The full InChI is InChI=1S/C52H60F3N7O7S/c1-30-13-14-38(46-32(3)60-69-34(46)5)23-43(30)61(40-20-19-39(26-56)42(24-40)52(53,54)55)21-11-10-12-22-67-28-45(64)59-48(51(7,8)9)50(66)62-27-41(68-35(6)63)25-44(62)49(65)58-31(2)36-15-17-37(18-16-36)47-33(4)57-29-70-47/h13-20,23-24,29,31,41,44,48H,10-12,21-22,25,27-28H2,1-9H3,(H,58,65)(H,59,64)/t31-,41+,44-,48+/m0/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?
[(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 984.15 g/mol, XLogP of 9.86, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-[[2-[5-[4-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-3-(trifluoromethyl)anilino]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 164846483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).