methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate

C47H66N2O5 — CID 57386968

IUPACmethyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)OCc1ccccc1)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C47H66N2O5/c1-44(2,3)35-22-33(23-36(26-35)45(4,5)6)29-48(30-34-24-37(46(7,8)9)27-38(25-34)47(10,11)12)40(28-41(50)54-31-32-18-15-14-16-19-32)42(51)49-21-17-20-39(49)43(52)53-13/h14-16,18-19,22-27,39-40H,17,20-21,28-31H2,1-13H3/t39-,40-/m0/s1
InChIKeyNMAFLZMDPVXCIX-ZAQUEYBZSA-N
MW739.05 g/mol
LogP9.54
Rot. Bonds11

About methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate (PubChem CID 57386968) has the molecular formula C47H66N2O5 and a molecular weight of 739.05 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate
PubChem CID57386968
Molecular FormulaC47H66N2O5
Molecular Weight739.05 g/mol
Exact Mass738.50
IUPAC Namemethyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)OCc1ccccc1)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C47H66N2O5/c1-44(2,3)35-22-33(23-36(26-35)45(4,5)6)29-48(30-34-24-37(46(7,8)9)27-38(25-34)47(10,11)12)40(28-41(50)54-31-32-18-15-14-16-19-32)42(51)49-21-17-20-39(49)43(52)53-13/h14-16,18-19,22-27,39-40H,17,20-21,28-31H2,1-13H3/t39-,40-/m0/s1
InChIKeyNMAFLZMDPVXCIX-ZAQUEYBZSA-N
XLogP9.54
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.05
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131715717
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate (CID 57386968) is methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)OCc1ccccc1)N(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is NMAFLZMDPVXCIX-ZAQUEYBZSA-N. The full InChI is InChI=1S/C47H66N2O5/c1-44(2,3)35-22-33(23-36(26-35)45(4,5)6)29-48(30-34-24-37(46(7,8)9)27-38(25-34)47(10,11)12)40(28-41(50)54-31-32-18-15-14-16-19-32)42(51)49-21-17-20-39(49)43(52)53-13/h14-16,18-19,22-27,39-40H,17,20-21,28-31H2,1-13H3/t39-,40-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 739.05 g/mol, XLogP of 9.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-[bis[(3,5-ditert-butylphenyl)methyl]amino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57386968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).