benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate

C35H40F3N3O6 — CID 10604339

IUPACbenzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2ccccc2cc1C(=O)OCc1ccccc1)C(C)C)C(O)C(F)(F)F
InChIInChI=1S/C35H40F3N3O6/c1-20(2)28(30(42)35(36,37)38)39-32(44)27-15-10-16-41(27)33(45)29(21(3)4)40-31(43)25-17-23-13-8-9-14-24(23)18-26(25)34(46)47-19-22-11-6-5-7-12-22/h5-9,11-14,17-18,20-21,27-30,42H,10,15-16,19H2,1-4H3,(H,39,44)(H,40,43)/t27-,28?,29-,30?/m0/s1
InChIKeyWQVWMRZVLPOOQP-SUFZYDOPSA-N
MW655.71 g/mol
LogP5.01
Rot. Bonds11

About benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate

benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate (PubChem CID 10604339) has the molecular formula C35H40F3N3O6 and a molecular weight of 655.71 g/mol. Its IUPAC name is benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate
PubChem CID10604339
Molecular FormulaC35H40F3N3O6
Molecular Weight655.71 g/mol
Exact Mass655.29
IUPAC Namebenzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2ccccc2cc1C(=O)OCc1ccccc1)C(C)C)C(O)C(F)(F)F
InChIInChI=1S/C35H40F3N3O6/c1-20(2)28(30(42)35(36,37)38)39-32(44)27-15-10-16-41(27)33(45)29(21(3)4)40-31(43)25-17-23-13-8-9-14-24(23)18-26(25)34(46)47-19-22-11-6-5-7-12-22/h5-9,11-14,17-18,20-21,27-30,42H,10,15-16,19H2,1-4H3,(H,39,44)(H,40,43)/t27-,28?,29-,30?/m0/s1
InChIKeyWQVWMRZVLPOOQP-SUFZYDOPSA-N
XLogP5.01
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate with MolForge

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Related Compounds

[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate
CID 10768532
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 10787654
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11798296
(2S)-1-[(2S)-3-methyl-2-[(4-methylsulfonylbenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 11800775
benzyl N-[(2S)-1-[(2S)-2-[(1,1-diethoxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70045855
1-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]benzene-1,4-dicarboxamide
CID 118612270
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67784510
1-[(2S)-2-amino-3-methylbutanoyl]-N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-8-phenyloctan-3-yl]pyrrolidine-2-carboxamide;N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-oxo-8-phenyloctan-3-yl]-1-[(2S)-3-methyl-2-(2-oxopropanoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 158221802
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
CID 54010657
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11758030
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate?
The IUPAC name of benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate (CID 10604339) is benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate.
What is the SMILES notation for benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate?
The canonical SMILES for benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2ccccc2cc1C(=O)OCc1ccccc1)C(C)C)C(O)C(F)(F)F.
What is the InChIKey of benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate?
The InChIKey is WQVWMRZVLPOOQP-SUFZYDOPSA-N. The full InChI is InChI=1S/C35H40F3N3O6/c1-20(2)28(30(42)35(36,37)38)39-32(44)27-15-10-16-41(27)33(45)29(21(3)4)40-31(43)25-17-23-13-8-9-14-24(23)18-26(25)34(46)47-19-22-11-6-5-7-12-22/h5-9,11-14,17-18,20-21,27-30,42H,10,15-16,19H2,1-4H3,(H,39,44)(H,40,43)/t27-,28?,29-,30?/m0/s1.
What are the key properties of benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate?
benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate has a molecular weight of 655.71 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]naphthalene-2-carboxylate is sourced from PubChem (CID 10604339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).