tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H37N3O6 — CID 170329377

IUPACtert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c(O)c1
InChIInChI=1S/C26H37N3O6/c1-9-16-10-11-18(20(31)12-16)15(2)27-22(32)19-13-17(30)14-29(19)23(33)21(25(3,4)5)28-24(34)35-26(6,7)8/h1,10-12,15,17,19,21,30-31H,13-14H2,2-8H3,(H,27,32)(H,28,34)/t15?,17-,19+,21?/m1/s1
InChIKeyRKPKYKPUZZSSEF-WQGRSQCMSA-N
MW487.60 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 170329377) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID170329377
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Nametert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c(O)c1
InChIInChI=1S/C26H37N3O6/c1-9-16-10-11-18(20(31)12-16)15(2)27-22(32)19-13-17(30)14-29(19)23(33)21(25(3,4)5)28-24(34)35-26(6,7)8/h1,10-12,15,17,19,21,30-31H,13-14H2,2-8H3,(H,27,32)(H,28,34)/t15?,17-,19+,21?/m1/s1
InChIKeyRKPKYKPUZZSSEF-WQGRSQCMSA-N
XLogP2.45
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 170438691
tert-butyl N-[1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 170438687
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170584228
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-chlorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166535970
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-fluorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170699754
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 170438835
[1-[(2S,4R)-2-[[1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 170329447
tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167723407

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 170329377) is tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c(O)c1.
What is the InChIKey of tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RKPKYKPUZZSSEF-WQGRSQCMSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-9-16-10-11-18(20(31)12-16)15(2)27-22(32)19-13-17(30)14-29(19)23(33)21(25(3,4)5)28-24(34)35-26(6,7)8/h1,10-12,15,17,19,21,30-31H,13-14H2,2-8H3,(H,27,32)(H,28,34)/t15?,17-,19+,21?/m1/s1.
What are the key properties of tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S,4R)-2-[1-(4-ethynyl-2-hydroxyphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170329377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).