(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C20H27N3O4 — CID 170438464

IUPAC(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N)C(C)(C)O)cc1
InChIInChI=1S/C20H27N3O4/c1-5-13-6-8-14(9-7-13)12(2)22-18(25)16-10-15(24)11-23(16)19(26)17(21)20(3,4)27/h1,6-9,12,15-17,24,27H,10-11,21H2,2-4H3,(H,22,25)/t12-,15+,16-,17?/m0/s1
InChIKeyRHACWJAVWOOHKY-RNIXDEKYSA-N
MW373.45 g/mol
LogP-0.09
Rot. Bonds5

About (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170438464) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID170438464
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESC#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N)C(C)(C)O)cc1
InChIInChI=1S/C20H27N3O4/c1-5-13-6-8-14(9-7-13)12(2)22-18(25)16-10-15(24)11-23(16)19(26)17(21)20(3,4)27/h1,6-9,12,15-17,24,27H,10-11,21H2,2-4H3,(H,22,25)/t12-,15+,16-,17?/m0/s1
InChIKeyRHACWJAVWOOHKY-RNIXDEKYSA-N
XLogP-0.09
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-N-[(1R)-1-(4-ethynylphenyl)-2-hydroxy-2-methylpropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170329705
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
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-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 140899242
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
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166535858
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175179609
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 135157209
N-[1-(4-cyanophenyl)ethyl]-1-[3,3-dimethyl-2-(2,2,3-trimethylbutanoylamino)butanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 142365244
(2S,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166643480

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170438464) is (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N)C(C)(C)O)cc1.
What is the InChIKey of (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RHACWJAVWOOHKY-RNIXDEKYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-13-6-8-14(9-7-13)12(2)22-18(25)16-10-15(24)11-23(16)19(26)17(21)20(3,4)27/h1,6-9,12,15-17,24,27H,10-11,21H2,2-4H3,(H,22,25)/t12-,15+,16-,17?/m0/s1.
What are the key properties of (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 373.45 g/mol, XLogP of -0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-amino-3-hydroxy-3-methylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170438464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).