N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C28H41BN4O6 — CID 142572725

IUPACN-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N1)C(C)(C)C
InChIInChI=1S/C28H41BN4O6/c1-16(34)30-21(25(2,3)4)23(36)33-15-19(35)14-20(33)22-31-24(37)28(9,32-22)17-10-12-18(13-11-17)29-38-26(5,6)27(7,8)39-29/h10-13,19-21,35H,14-15H2,1-9H3,(H,30,34)(H,31,32,37)/t19-,20?,21-,28?/m1/s1
InChIKeyVPLHYGGQVCNXMG-KZLMFJTKSA-N
MW540.47 g/mol
LogP1.24
Rot. Bonds5

About N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 142572725) has the molecular formula C28H41BN4O6 and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
PubChem CID142572725
Molecular FormulaC28H41BN4O6
Molecular Weight540.47 g/mol
Exact Mass540.31
IUPAC NameN-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N1)C(C)(C)C
InChIInChI=1S/C28H41BN4O6/c1-16(34)30-21(25(2,3)4)23(36)33-15-19(35)14-20(33)22-31-24(37)28(9,32-22)17-10-12-18(13-11-17)29-38-26(5,6)27(7,8)39-29/h10-13,19-21,35H,14-15H2,1-9H3,(H,30,34)(H,31,32,37)/t19-,20?,21-,28?/m1/s1
InChIKeyVPLHYGGQVCNXMG-KZLMFJTKSA-N
XLogP1.24
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 142572725) is N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(C)(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N1)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
The InChIKey is VPLHYGGQVCNXMG-KZLMFJTKSA-N. The full InChI is InChI=1S/C28H41BN4O6/c1-16(34)30-21(25(2,3)4)23(36)33-15-19(35)14-20(33)22-31-24(37)28(9,32-22)17-10-12-18(13-11-17)29-38-26(5,6)27(7,8)39-29/h10-13,19-21,35H,14-15H2,1-9H3,(H,30,34)(H,31,32,37)/t19-,20?,21-,28?/m1/s1.
What are the key properties of N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?
N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 540.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4R)-4-hydroxy-2-[4-methyl-5-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 142572725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).