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

C21H30ClN3O4 — CID 154979030

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C21H30ClN3O4/c1-12(14-6-8-15(22)9-7-14)23-19(28)17-10-16(27)11-25(17)20(29)18(21(3,4)5)24-13(2)26/h6-9,12,16-18,27H,10-11H2,1-5H3,(H,23,28)(H,24,26)/t12-,16+,17-,18+/m0/s1
InChIKeyQORQDSURGXKKLU-PSMGESJCSA-N
MW423.94 g/mol
LogP2.03
Rot. Bonds5

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

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 154979030) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID154979030
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C21H30ClN3O4/c1-12(14-6-8-15(22)9-7-14)23-19(28)17-10-16(27)11-25(17)20(29)18(21(3,4)5)24-13(2)26/h6-9,12,16-18,27H,10-11H2,1-5H3,(H,23,28)(H,24,26)/t12-,16+,17-,18+/m0/s1
InChIKeyQORQDSURGXKKLU-PSMGESJCSA-N
XLogP2.03
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 154979030) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QORQDSURGXKKLU-PSMGESJCSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c1-12(14-6-8-15(22)9-7-14)23-19(28)17-10-16(27)11-25(17)20(29)18(21(3,4)5)24-13(2)26/h6-9,12,16-18,27H,10-11H2,1-5H3,(H,23,28)(H,24,26)/t12-,16+,17-,18+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 423.94 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 154979030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).