(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C22H31ClN4O5 — CID 177374999

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C22H31ClN4O5/c1-12(28)25-18(22(2,3)4)21(32)27-11-15(29)10-17(27)20(31)26-16(19(24)30)9-13-5-7-14(23)8-6-13/h5-8,15-18,29H,9-11H2,1-4H3,(H2,24,30)(H,25,28)(H,26,31)/t15-,16-,17+,18-/m1/s1
InChIKeyYPYLDNOCIFYPAS-ZJPYXAASSA-N
MW466.97 g/mol
LogP0.37
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177374999) has the molecular formula C22H31ClN4O5 and a molecular weight of 466.97 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID177374999
Molecular FormulaC22H31ClN4O5
Molecular Weight466.97 g/mol
Exact Mass466.20
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C22H31ClN4O5/c1-12(28)25-18(22(2,3)4)21(32)27-11-15(29)10-17(27)20(31)26-16(19(24)30)9-13-5-7-14(23)8-6-13/h5-8,15-18,29H,9-11H2,1-4H3,(H2,24,30)(H,25,28)(H,26,31)/t15-,16-,17+,18-/m1/s1
InChIKeyYPYLDNOCIFYPAS-ZJPYXAASSA-N
XLogP0.37
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-chlorophenyl)propanoyl]pyrrolidine-2-yl)carbonyl-N-(4-piperidinylmethyl)pyrrolidine-2-carboxamide
CID 16086066
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(4-hydroxybutan-2-yl)propanamide
CID 56670128
(S)-1-((R)-2-Hydroxy-3,3-dimethyl-butyryl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 11740591
(2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-chlorophenyl)propanoyl]pyrrolidine-2-yl)carbonyl-N-(4-piperidinylethyl)pyrrolidine-2-carboxamide
CID 16086005
(2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-chlorophenyl)propanoyl]pyrrolidine-2-yl)carbonyl-N-((3R)-3-piperidinylmethyl)-pyrrolidine-2-carboxamide
CID 16086067
(3S,6S,9S,12R)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563453
(3S,6S,9S,12S)-3-benzyl-6-[(4-chlorophenyl)methyl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 44563528
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-hydroxybutyl)propanamide
CID 56666702
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154979030
(S)-N-{2-(Aminomethyl)-5-chlorobenzyl}-1-{(R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl}pyrrolidine-2-carboxamide
CID 118482814
Proline scaffold, 2
CID 42618100
Proline scaffold, 3
CID 42618101

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177374999) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is YPYLDNOCIFYPAS-ZJPYXAASSA-N. The full InChI is InChI=1S/C22H31ClN4O5/c1-12(28)25-18(22(2,3)4)21(32)27-11-15(29)10-17(27)20(31)26-16(19(24)30)9-13-5-7-14(23)8-6-13/h5-8,15-18,29H,9-11H2,1-4H3,(H2,24,30)(H,25,28)(H,26,31)/t15-,16-,17+,18-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177374999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).