2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide

C24H33N5O4 — CID 156873353

IUPAC2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)N(C)Cc2ccccc2)[nH]1)C(C)(C)C
InChIInChI=1S/C24H33N5O4/c1-15(30)26-20(24(2,3)4)23(33)29-14-17(31)11-19(29)21-25-12-18(27-21)22(32)28(5)13-16-9-7-6-8-10-16/h6-10,12,17,19-20,31H,11,13-14H2,1-5H3,(H,25,27)(H,26,30)/t17-,19+,20-/m1/s1
InChIKeyUVFZXPWWKAKALW-YZGWKJHDSA-N
MW455.56 g/mol
LogP1.87
Rot. Bonds6

About 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide

2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide (PubChem CID 156873353) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide
PubChem CID156873353
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)N(C)Cc2ccccc2)[nH]1)C(C)(C)C
InChIInChI=1S/C24H33N5O4/c1-15(30)26-20(24(2,3)4)23(33)29-14-17(31)11-19(29)21-25-12-18(27-21)22(32)28(5)13-16-9-7-6-8-10-16/h6-10,12,17,19-20,31H,11,13-14H2,1-5H3,(H,25,27)(H,26,30)/t17-,19+,20-/m1/s1
InChIKeyUVFZXPWWKAKALW-YZGWKJHDSA-N
XLogP1.87
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide (CID 156873353) is 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(C(=O)N(C)Cc2ccccc2)[nH]1)C(C)(C)C.
What is the InChIKey of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide?
The InChIKey is UVFZXPWWKAKALW-YZGWKJHDSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-15(30)26-20(24(2,3)4)23(33)29-14-17(31)11-19(29)21-25-12-18(27-21)22(32)28(5)13-16-9-7-6-8-10-16/h6-10,12,17,19-20,31H,11,13-14H2,1-5H3,(H,25,27)(H,26,30)/t17-,19+,20-/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide?
2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-benzyl-N-methyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 156873353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).