tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate

C32H46F3N5O8 — CID 123930463

IUPACtert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate
SMILESCC(O)C(NC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CCCN1C(=O)C1CCCN1CC(=O)C(NC(=O)OC(C)(C)C)C(C)O)C(N)=O
InChIInChI=1S/C32H46F3N5O8/c1-18(41)24(38-29(47)48-30(3,4)5)23(43)17-39-14-6-8-22(39)27(45)40-15-7-13-31(40,28(46)37-25(19(2)42)26(36)44)16-20-9-11-21(12-10-20)32(33,34)35/h9-12,18-19,22,24-25,41-42H,6-8,13-17H2,1-5H3,(H2,36,44)(H,37,46)(H,38,47)
InChIKeyJIZYXWLMWVJHEO-UHFFFAOYSA-N
MW685.74 g/mol
LogP1.27
Rot. Bonds12

About tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate

tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate (PubChem CID 123930463) has the molecular formula C32H46F3N5O8 and a molecular weight of 685.74 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate
PubChem CID123930463
Molecular FormulaC32H46F3N5O8
Molecular Weight685.74 g/mol
Exact Mass685.33
IUPAC Nametert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate
SMILESCC(O)C(NC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CCCN1C(=O)C1CCCN1CC(=O)C(NC(=O)OC(C)(C)C)C(C)O)C(N)=O
InChIInChI=1S/C32H46F3N5O8/c1-18(41)24(38-29(47)48-30(3,4)5)23(43)17-39-14-6-8-22(39)27(45)40-15-7-13-31(40,28(46)37-25(19(2)42)26(36)44)16-20-9-11-21(12-10-20)32(33,34)35/h9-12,18-19,22,24-25,41-42H,6-8,13-17H2,1-5H3,(H2,36,44)(H,37,46)(H,38,47)
InChIKeyJIZYXWLMWVJHEO-UHFFFAOYSA-N
XLogP1.27
TPSA191.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.74
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 139666822
1-[(2S)-1-[(3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138627925
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide
CID 135309227
[1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate
CID 135309225
methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate
CID 71245362
methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 138628075
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[(3,5-dibromophenyl)methyl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 123632862
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123620552
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
tert-butyl 2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175147411
[2-[[1-[1-(2-amino-3-hydroxybutanoyl)-2-benzylpyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]azanium
CID 152884202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate (CID 123930463) is tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate is CC(O)C(NC(=O)C1(Cc2ccc(C(F)(F)F)cc2)CCCN1C(=O)C1CCCN1CC(=O)C(NC(=O)OC(C)(C)C)C(C)O)C(N)=O.
What is the InChIKey of tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate?
The InChIKey is JIZYXWLMWVJHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F3N5O8/c1-18(41)24(38-29(47)48-30(3,4)5)23(43)17-39-14-6-8-22(39)27(45)40-15-7-13-31(40,28(46)37-25(19(2)42)26(36)44)16-20-9-11-21(12-10-20)32(33,34)35/h9-12,18-19,22,24-25,41-42H,6-8,13-17H2,1-5H3,(H2,36,44)(H,37,46)(H,38,47).
What are the key properties of tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate?
tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate has a molecular weight of 685.74 g/mol, XLogP of 1.27, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 123930463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).