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

C22H32N4O5 — CID 177374996

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-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](Cc1ccccc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C22H32N4O5/c1-13(27)24-18(22(2,3)4)21(31)26-12-15(28)11-17(26)20(30)25-16(19(23)29)10-14-8-6-5-7-9-14/h5-9,15-18,28H,10-12H2,1-4H3,(H2,23,29)(H,24,27)(H,25,30)/t15-,16-,17+,18-/m1/s1
InChIKeyRDXWMBUEAFAGFE-ZJPYXAASSA-N
MW432.52 g/mol
LogP-0.29
Rot. Bonds7

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

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177374996) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID177374996
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-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](Cc1ccccc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C22H32N4O5/c1-13(27)24-18(22(2,3)4)21(31)26-12-15(28)11-17(26)20(30)25-16(19(23)29)10-14-8-6-5-7-9-14/h5-9,15-18,28H,10-12H2,1-4H3,(H2,23,29)(H,24,27)(H,25,30)/t15-,16-,17+,18-/m1/s1
InChIKeyRDXWMBUEAFAGFE-ZJPYXAASSA-N
XLogP-0.29
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

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AC-(D)Phe-pro-borolys-OH
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Cyclo-(L-phenylalanyl-4R-hydroxy-L-proline)
CID 10467786
Apimostinel
CID 71249967
AS1387392
CID 44563351
Skf 107457
CID 444196
Apstatin
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Tasiamide
CID 637436
CID 10209646
CID 10209646
Spr-741
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PAR-1-activating peptide
CID 10146183

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177374996) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-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-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-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](Cc1ccccc1)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-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RDXWMBUEAFAGFE-ZJPYXAASSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-13(27)24-18(22(2,3)4)21(31)26-12-15(28)11-17(26)20(30)25-16(19(23)29)10-14-8-6-5-7-9-14/h5-9,15-18,28H,10-12H2,1-4H3,(H2,23,29)(H,24,27)(H,25,30)/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-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of -0.29, 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-1-oxo-3-phenylpropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177374996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).