phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate

C27H31N3O6 — CID 170438835

IUPACphenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)Oc2ccccc2)C(C)(C)O)cc1
InChIInChI=1S/C27H31N3O6/c1-5-18-11-13-19(14-12-18)17(2)28-24(32)22-15-20(31)16-30(22)25(33)23(27(3,4)35)29-26(34)36-21-9-7-6-8-10-21/h1,6-14,17,20,22-23,31,35H,15-16H2,2-4H3,(H,28,32)(H,29,34)/t17?,20-,22+,23?/m1/s1
InChIKeyXVDOKJVPRWXEPV-UZCJWVJQSA-N
MW493.56 g/mol
LogP1.74
Rot. Bonds7

About phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate

phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 170438835) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID170438835
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Namephenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)Oc2ccccc2)C(C)(C)O)cc1
InChIInChI=1S/C27H31N3O6/c1-5-18-11-13-19(14-12-18)17(2)28-24(32)22-15-20(31)16-30(22)25(33)23(27(3,4)35)29-26(34)36-21-9-7-6-8-10-21/h1,6-14,17,20,22-23,31,35H,15-16H2,2-4H3,(H,28,32)(H,29,34)/t17?,20-,22+,23?/m1/s1
InChIKeyXVDOKJVPRWXEPV-UZCJWVJQSA-N
XLogP1.74
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438464
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
[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
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170329705
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175179609
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
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
N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 142365244
phenyl N-[(2S)-1-[(2S,4R)-2-[3-[4-ethynyl-2-(3-methoxypropoxy)phenyl]propanoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 168785833
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

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 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) is phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)Oc2ccccc2)C(C)(C)O)cc1.
What is the InChIKey of phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XVDOKJVPRWXEPV-UZCJWVJQSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-5-18-11-13-19(14-12-18)17(2)28-24(32)22-15-20(31)16-30(22)25(33)23(27(3,4)35)29-26(34)36-21-9-7-6-8-10-21/h1,6-14,17,20,22-23,31,35H,15-16H2,2-4H3,(H,28,32)(H,29,34)/t17?,20-,22+,23?/m1/s1.
What are the key properties of phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate?
phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 493.56 g/mol, XLogP of 1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-[(2S,4R)-2-[1-(4-ethynylphenyl)ethylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170438835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).