N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C22H29BrN4O4 — CID 142572374

IUPACN-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@@H]1C1=N[C@@](C)(c2ccc(Br)cc2)C(=O)N1)C(C)(C)C
InChIInChI=1S/C22H29BrN4O4/c1-12(28)24-17(21(2,3)4)19(30)27-11-15(29)10-16(27)18-25-20(31)22(5,26-18)13-6-8-14(23)9-7-13/h6-9,15-17,29H,10-11H2,1-5H3,(H,24,28)(H,25,26,31)/t15-,16-,17-,22+/m1/s1
InChIKeyBXQUIQWJTNLTHH-WBYLCXCBSA-N
MW493.40 g/mol
LogP1.71
Rot. Bonds4

About N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 142572374) has the molecular formula C22H29BrN4O4 and a molecular weight of 493.40 g/mol. Its IUPAC name is N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
PubChem CID142572374
Molecular FormulaC22H29BrN4O4
Molecular Weight493.40 g/mol
Exact Mass492.14
IUPAC NameN-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@@H]1C1=N[C@@](C)(c2ccc(Br)cc2)C(=O)N1)C(C)(C)C
InChIInChI=1S/C22H29BrN4O4/c1-12(28)24-17(21(2,3)4)19(30)27-11-15(29)10-16(27)18-25-20(31)22(5,26-18)13-6-8-14(23)9-7-13/h6-9,15-17,29H,10-11H2,1-5H3,(H,24,28)(H,25,26,31)/t15-,16-,17-,22+/m1/s1
InChIKeyBXQUIQWJTNLTHH-WBYLCXCBSA-N
XLogP1.71
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 142572374) is N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@@H]1C1=N[C@@](C)(c2ccc(Br)cc2)C(=O)N1)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The InChIKey is BXQUIQWJTNLTHH-WBYLCXCBSA-N. The full InChI is InChI=1S/C22H29BrN4O4/c1-12(28)24-17(21(2,3)4)19(30)27-11-15(29)10-16(27)18-25-20(31)22(5,26-18)13-6-8-14(23)9-7-13/h6-9,15-17,29H,10-11H2,1-5H3,(H,24,28)(H,25,26,31)/t15-,16-,17-,22+/m1/s1.
What are the key properties of N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 493.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R,4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-1H-imidazol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 142572374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).