methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate

C23H28BrN3O4 — CID 159844745

IUPACmethyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(C(C)=O)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C23H28BrN3O4/c1-14(2)18(11-22(29)31-4)23(30)27-13-26(15(3)28)12-21(27)20-10-9-19(25-20)16-5-7-17(24)8-6-16/h5-9,14,18,21H,10-13H2,1-4H3/t18-,21-/m0/s1
InChIKeyOXNCTKQRXQMLBJ-RXVVDRJESA-N
MW490.40 g/mol
LogP3.49
Rot. Bonds6

About methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159844745) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
PubChem CID159844745
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Namemethyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(C(C)=O)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C23H28BrN3O4/c1-14(2)18(11-22(29)31-4)23(30)27-13-26(15(3)28)12-21(27)20-10-9-19(25-20)16-5-7-17(24)8-6-16/h5-9,14,18,21H,10-13H2,1-4H3/t18-,21-/m0/s1
InChIKeyOXNCTKQRXQMLBJ-RXVVDRJESA-N
XLogP3.49
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate
CID 158067087
methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate
CID 158524488
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 157200430
tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate
CID 157211450
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 157297273
methyl (3S)-3-[(5S)-3-benzoyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
CID 157590612
tert-butyl (4S)-4-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]imidazolidine-1-carboxylate
CID 157590613
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 158412868
methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158991353
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-formylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 159844744
methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
CID 160646171
methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-1-carbonyl]-4-methylpentanoate
CID 161050025

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate (CID 159844745) is methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CN(C(C)=O)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is OXNCTKQRXQMLBJ-RXVVDRJESA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-14(2)18(11-22(29)31-4)23(30)27-13-26(15(3)28)12-21(27)20-10-9-19(25-20)16-5-7-17(24)8-6-16/h5-9,14,18,21H,10-13H2,1-4H3/t18-,21-/m0/s1.
What are the key properties of methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 490.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159844745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).