[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

C29H37BN4O5 — CID 70664048

IUPAC[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1C1=NCC(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)=N1
InChIInChI=1S/C29H37BN4O5/c1-17(2)24(33-27(36)37)26(35)34-13-7-8-23(34)25-31-16-22(32-25)20-10-9-19-15-21(12-11-18(19)14-20)30-38-28(3,4)29(5,6)39-30/h9-12,14-15,17,23-24,33H,7-8,13,16H2,1-6H3,(H,36,37)/t23-,24-/m0/s1
InChIKeyKOLXBNBEZFQMMR-ZEQRLZLVSA-N
MW532.45 g/mol
LogP3.62
Rot. Bonds6

About [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid

[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 70664048) has the molecular formula C29H37BN4O5 and a molecular weight of 532.45 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
PubChem CID70664048
Molecular FormulaC29H37BN4O5
Molecular Weight532.45 g/mol
Exact Mass532.29
IUPAC Name[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1C1=NCC(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)=N1
InChIInChI=1S/C29H37BN4O5/c1-17(2)24(33-27(36)37)26(35)34-13-7-8-23(34)25-31-16-22(32-25)20-10-9-19-15-21(12-11-18(19)14-20)30-38-28(3,4)29(5,6)39-30/h9-12,14-15,17,23-24,33H,7-8,13,16H2,1-6H3,(H,36,37)/t23-,24-/m0/s1
InChIKeyKOLXBNBEZFQMMR-ZEQRLZLVSA-N
XLogP3.62
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid (CID 70664048) is [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1C1=NCC(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)=N1.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?
The InChIKey is KOLXBNBEZFQMMR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H37BN4O5/c1-17(2)24(33-27(36)37)26(35)34-13-7-8-23(34)25-31-16-22(32-25)20-10-9-19-15-21(12-11-18(19)14-20)30-38-28(3,4)29(5,6)39-30/h9-12,14-15,17,23-24,33H,7-8,13,16H2,1-6H3,(H,36,37)/t23-,24-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid?
[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 532.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 70664048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).