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

C28H38BrN3O4 — CID 161050025

IUPACmethyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-1-carbonyl]-4-methylpentanoate
SMILESC=C(OC(C)(C)C)N1CCN(C(=O)[C@@H](CC(=O)OC)C(C)C)[C@H](C2=NC(c3ccc(Br)cc3)=CC2)C1
InChIInChI=1S/C28H38BrN3O4/c1-18(2)22(16-26(33)35-7)27(34)32-15-14-31(19(3)36-28(4,5)6)17-25(32)24-13-12-23(30-24)20-8-10-21(29)11-9-20/h8-12,18,22,25H,3,13-17H2,1-2,4-7H3/t22-,25-/m0/s1
InChIKeyNWPDGAWHNRSGAE-DHLKQENFSA-N
MW560.53 g/mol
LogP5.27
Rot. Bonds8

About 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

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 (PubChem CID 161050025) has the molecular formula C28H38BrN3O4 and a molecular weight of 560.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-1-carbonyl]-4-methylpentanoate
PubChem CID161050025
Molecular FormulaC28H38BrN3O4
Molecular Weight560.53 g/mol
Exact Mass559.20
IUPAC Namemethyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-1-carbonyl]-4-methylpentanoate
SMILESC=C(OC(C)(C)C)N1CCN(C(=O)[C@@H](CC(=O)OC)C(C)C)[C@H](C2=NC(c3ccc(Br)cc3)=CC2)C1
InChIInChI=1S/C28H38BrN3O4/c1-18(2)22(16-26(33)35-7)27(34)32-15-14-31(19(3)36-28(4,5)6)17-25(32)24-13-12-23(30-24)20-8-10-21(29)11-9-20/h8-12,18,22,25H,3,13-17H2,1-2,4-7H3/t22-,25-/m0/s1
InChIKeyNWPDGAWHNRSGAE-DHLKQENFSA-N
XLogP5.27
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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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
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-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate
CID 158629155
methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
CID 158646778
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-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(OC(C)(C)C)N1CCN(C(=O)[C@@H](CC(=O)OC)C(C)C)[C@H](C2=NC(c3ccc(Br)cc3)=CC2)C1.
What is the InChIKey of 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?
The InChIKey is NWPDGAWHNRSGAE-DHLKQENFSA-N. The full InChI is InChI=1S/C28H38BrN3O4/c1-18(2)22(16-26(33)35-7)27(34)32-15-14-31(19(3)36-28(4,5)6)17-25(32)24-13-12-23(30-24)20-8-10-21(29)11-9-20/h8-12,18,22,25H,3,13-17H2,1-2,4-7H3/t22-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 560.53 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161050025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).