tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate

C43H53N3O4 — CID 58501706

IUPACtert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H](C(=O)OC(C)(C)C)C(C)(C)C)[nH]5)ccc4c3)cc2)C1)C(C)(C)C
InChIInChI=1S/C43H53N3O4/c1-40(2,3)35(38(47)49-42(7,8)9)33-23-32(24-44-33)27-15-13-26(14-16-27)28-17-18-30-22-31(20-19-29(30)21-28)34-25-45-37(46-34)36(41(4,5)6)39(48)50-43(10,11)12/h13-22,24-25,35-36H,23H2,1-12H3,(H,45,46)/t35-,36-/m0/s1
InChIKeyKKCPPNKWRQXPCA-ZPGRZCPFSA-N
MW675.91 g/mol
LogP10.56
Rot. Bonds7

About tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate

tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate (PubChem CID 58501706) has the molecular formula C43H53N3O4 and a molecular weight of 675.91 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate
PubChem CID58501706
Molecular FormulaC43H53N3O4
Molecular Weight675.91 g/mol
Exact Mass675.40
IUPAC Nametert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate
SMILESCC(C)(C)OC(=O)[C@H](C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H](C(=O)OC(C)(C)C)C(C)(C)C)[nH]5)ccc4c3)cc2)C1)C(C)(C)C
InChIInChI=1S/C43H53N3O4/c1-40(2,3)35(38(47)49-42(7,8)9)33-23-32(24-44-33)27-15-13-26(14-16-27)28-17-18-30-22-31(20-19-29(30)21-28)34-25-45-37(46-34)36(41(4,5)6)39(48)50-43(10,11)12/h13-22,24-25,35-36H,23H2,1-12H3,(H,45,46)/t35-,36-/m0/s1
InChIKeyKKCPPNKWRQXPCA-ZPGRZCPFSA-N
XLogP10.56
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.91
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate (CID 58501706) is tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate is CC(C)(C)OC(=O)[C@H](C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H](C(=O)OC(C)(C)C)C(C)(C)C)[nH]5)ccc4c3)cc2)C1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate?
The InChIKey is KKCPPNKWRQXPCA-ZPGRZCPFSA-N. The full InChI is InChI=1S/C43H53N3O4/c1-40(2,3)35(38(47)49-42(7,8)9)33-23-32(24-44-33)27-15-13-26(14-16-27)28-17-18-30-22-31(20-19-29(30)21-28)34-25-45-37(46-34)36(41(4,5)6)39(48)50-43(10,11)12/h13-22,24-25,35-36H,23H2,1-12H3,(H,45,46)/t35-,36-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate?
tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate has a molecular weight of 675.91 g/mol, XLogP of 10.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[4-[6-[2-[(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-3,3-dimethylbutanoate is sourced from PubChem (CID 58501706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).