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

C27H30BrN3O3 — CID 157297273

IUPACmethyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(c2ccccc2)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C27H30BrN3O3/c1-18(2)22(15-26(32)34-3)27(33)31-17-30(21-7-5-4-6-8-21)16-25(31)24-14-13-23(29-24)19-9-11-20(28)12-10-19/h4-13,18,22,25H,14-17H2,1-3H3/t22-,25-/m0/s1
InChIKeyLYMGJLNMXAJSIC-DHLKQENFSA-N
MW524.46 g/mol
LogP5.14
Rot. Bonds7

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

methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157297273) has the molecular formula C27H30BrN3O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate
PubChem CID157297273
Molecular FormulaC27H30BrN3O3
Molecular Weight524.46 g/mol
Exact Mass523.15
IUPAC Namemethyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(c2ccccc2)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C27H30BrN3O3/c1-18(2)22(15-26(32)34-3)27(33)31-17-30(21-7-5-4-6-8-21)16-25(31)24-14-13-23(29-24)19-9-11-20(28)12-10-19/h4-13,18,22,25H,14-17H2,1-3H3/t22-,25-/m0/s1
InChIKeyLYMGJLNMXAJSIC-DHLKQENFSA-N
XLogP5.14
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 55.14
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-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate
CID 159536458
methane;methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate
CID 161225154
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 157200430
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)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate
CID 158412869
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-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
CID 159844745

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate (CID 157297273) is methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CN(c2ccccc2)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is LYMGJLNMXAJSIC-DHLKQENFSA-N. The full InChI is InChI=1S/C27H30BrN3O3/c1-18(2)22(15-26(32)34-3)27(33)31-17-30(21-7-5-4-6-8-21)16-25(31)24-14-13-23(29-24)19-9-11-20(28)12-10-19/h4-13,18,22,25H,14-17H2,1-3H3/t22-,25-/m0/s1.
What are the key properties of methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 524.46 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157297273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).