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

C50H61BrN6O8S — CID 159536458

IUPACmethyl (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
SMILESCOC(=O)C[C@H](C(=O)N1CN(S(C)(=O)=O)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C.COC(=O)C[C@H](C(=O)N1CN(c2ccccc2)C[C@H]1C1=NC(c2ccc(C)cc2)=CC1)C(C)C
InChIInChI=1S/C28H33N3O3.C22H28BrN3O5S/c1-19(2)23(16-27(32)34-4)28(33)31-18-30(22-8-6-5-7-9-22)17-26(31)25-15-14-24(29-25)21-12-10-20(3)11-13-21;1-14(2)17(11-21(27)31-3)22(28)26-13-25(32(4,29)30)12-20(26)19-10-9-18(24-19)15-5-7-16(23)8-6-15/h5-14,19,23,26H,15-18H2,1-4H3;5-9,14,17,20H,10-13H2,1-4H3/t23-,26-;17-,20-/m00/s1
InChIKeyMDQQAXFJQAIGAR-LTJYKGQOSA-N
MW986.04 g/mol
LogP7.59
Rot. Bonds14

About 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

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 (PubChem CID 159536458) has the molecular formula C50H61BrN6O8S and a molecular weight of 986.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID159536458
Molecular FormulaC50H61BrN6O8S
Molecular Weight986.04 g/mol
Exact Mass984.35
IUPAC Namemethyl (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
SMILESCOC(=O)C[C@H](C(=O)N1CN(S(C)(=O)=O)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C.COC(=O)C[C@H](C(=O)N1CN(c2ccccc2)C[C@H]1C1=NC(c2ccc(C)cc2)=CC1)C(C)C
InChIInChI=1S/C28H33N3O3.C22H28BrN3O5S/c1-19(2)23(16-27(32)34-4)28(33)31-18-30(22-8-6-5-7-9-22)17-26(31)25-15-14-24(29-25)21-12-10-20(3)11-13-21;1-14(2)17(11-21(27)31-3)22(28)26-13-25(32(4,29)30)12-20(26)19-10-9-18(24-19)15-5-7-16(23)8-6-15/h5-14,19,23,26H,15-18H2,1-4H3;5-9,14,17,20H,10-13H2,1-4H3/t23-,26-;17-,20-/m00/s1
InChIKeyMDQQAXFJQAIGAR-LTJYKGQOSA-N
XLogP7.59
TPSA158.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.04
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H](C(=O)N1CN(S(C)(=O)=O)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C.COC(=O)C[C@H](C(=O)N1CN(c2ccccc2)C[C@H]1C1=NC(c2ccc(C)cc2)=CC1)C(C)C.
What is the InChIKey of 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?
The InChIKey is MDQQAXFJQAIGAR-LTJYKGQOSA-N. The full InChI is InChI=1S/C28H33N3O3.C22H28BrN3O5S/c1-19(2)23(16-27(32)34-4)28(33)31-18-30(22-8-6-5-7-9-22)17-26(31)25-15-14-24(29-25)21-12-10-20(3)11-13-21;1-14(2)17(11-21(27)31-3)22(28)26-13-25(32(4,29)30)12-20(26)19-10-9-18(24-19)15-5-7-16(23)8-6-15/h5-14,19,23,26H,15-18H2,1-4H3;5-9,14,17,20H,10-13H2,1-4H3/t23-,26-;17-,20-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 986.04 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 11 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-methylsulfonylimidazolidine-1-carbonyl]-4-methylpentanoate;methyl (3S)-4-methyl-3-[(5S)-5-[5-(4-methylphenyl)-3H-pyrrol-2-yl]-3-phenylimidazolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 159536458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).