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

C27H30BrN3O5S — CID 160646171

IUPACmethyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(S(=O)(=O)c2ccccc2)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C27H30BrN3O5S/c1-18(2)22(15-26(32)36-3)27(33)31-17-30(37(34,35)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
InChIKeyAEFWZHCJZTUAGH-DHLKQENFSA-N
MW588.52 g/mol
LogP4.33
Rot. Bonds8

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

methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 160646171) has the molecular formula C27H30BrN3O5S and a molecular weight of 588.52 g/mol. Its IUPAC name is methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
PubChem CID160646171
Molecular FormulaC27H30BrN3O5S
Molecular Weight588.52 g/mol
Exact Mass587.11
IUPAC Namemethyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CN(S(=O)(=O)c2ccccc2)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C27H30BrN3O5S/c1-18(2)22(15-26(32)36-3)27(33)31-17-30(37(34,35)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
InChIKeyAEFWZHCJZTUAGH-DHLKQENFSA-N
XLogP4.33
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-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)-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)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate (CID 160646171) is methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CN(S(=O)(=O)c2ccccc2)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is AEFWZHCJZTUAGH-DHLKQENFSA-N. The full InChI is InChI=1S/C27H30BrN3O5S/c1-18(2)22(15-26(32)36-3)27(33)31-17-30(37(34,35)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)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 588.52 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(5S)-3-(benzenesulfonyl)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 160646171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).