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

C22H31BrN4O5 — CID 177375000

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-bromophenyl)-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(Br)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C22H31BrN4O5/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
InChIKeyWRLKFCMDMYFIFL-ZJPYXAASSA-N
MW511.42 g/mol
LogP0.47
Rot. Bonds7

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

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 177375000) has the molecular formula C22H31BrN4O5 and a molecular weight of 511.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-bromophenyl)-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-bromophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID177375000
Molecular FormulaC22H31BrN4O5
Molecular Weight511.42 g/mol
Exact Mass510.15
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-bromophenyl)-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(Br)cc1)C(N)=O)C(C)(C)C
InChIInChI=1S/C22H31BrN4O5/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
InChIKeyWRLKFCMDMYFIFL-ZJPYXAASSA-N
XLogP0.47
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-bromophenyl)-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-bromophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 177375000) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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(Br)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-bromophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is WRLKFCMDMYFIFL-ZJPYXAASSA-N. The full InChI is InChI=1S/C22H31BrN4O5/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-bromophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 511.42 g/mol, XLogP of 0.47, 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-bromophenyl)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 177375000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).