methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate

C28H32N4O5 — CID 71579538

IUPACmethyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C28H32N4O5/c1-17(2)24(31-28(35)37-4)26(33)32-15-5-6-23(32)25-29-16-22(30-25)20-11-7-18(8-12-20)19-9-13-21(14-10-19)27(34)36-3/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,29,30)(H,31,35)/t23-,24-/m0/s1
InChIKeyHFKCCDVIJYWBPU-ZEQRLZLVSA-N
MW504.59 g/mol
LogP4.57
Rot. Bonds7

About methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate

methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate (PubChem CID 71579538) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
PubChem CID71579538
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Namemethyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C28H32N4O5/c1-17(2)24(31-28(35)37-4)26(33)32-15-5-6-23(32)25-29-16-22(30-25)20-11-7-18(8-12-20)19-9-13-21(14-10-19)27(34)36-3/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,29,30)(H,31,35)/t23-,24-/m0/s1
InChIKeyHFKCCDVIJYWBPU-ZEQRLZLVSA-N
XLogP4.57
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate (CID 71579538) is methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)OC)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate?
The InChIKey is HFKCCDVIJYWBPU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17(2)24(31-28(35)37-4)26(33)32-15-5-6-23(32)25-29-16-22(30-25)20-11-7-18(8-12-20)19-9-13-21(14-10-19)27(34)36-3/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,29,30)(H,31,35)/t23-,24-/m0/s1.
What are the key properties of methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate?
methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate has a molecular weight of 504.59 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate is sourced from PubChem (CID 71579538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).