methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate

C30H27BrN2O5 — CID 126008673

IUPACmethyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O
InChIInChI=1S/C30H27BrN2O5/c1-19(22-7-5-4-6-8-22)32-27(34)18-38-25-15-9-21(10-16-25)17-26-29(35)28(30(36)37-3)20(2)33(26)24-13-11-23(31)12-14-24/h4-17,19H,18H2,1-3H3,(H,32,34)/b26-17-/t19-/m1/s1
InChIKeySGOXHWSDEAFKCK-FDRCZSESSA-N
MW575.46 g/mol
LogP5.58
Rot. Bonds8

About methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate

methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate (PubChem CID 126008673) has the molecular formula C30H27BrN2O5 and a molecular weight of 575.46 g/mol. Its IUPAC name is methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
PubChem CID126008673
Molecular FormulaC30H27BrN2O5
Molecular Weight575.46 g/mol
Exact Mass574.11
IUPAC Namemethyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O
InChIInChI=1S/C30H27BrN2O5/c1-19(22-7-5-4-6-8-22)32-27(34)18-38-25-15-9-21(10-16-25)17-26-29(35)28(30(36)37-3)20(2)33(26)24-13-11-23(31)12-14-24/h4-17,19H,18H2,1-3H3,(H,32,34)/b26-17-/t19-/m1/s1
InChIKeySGOXHWSDEAFKCK-FDRCZSESSA-N
XLogP5.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126006019
2-(4-bromophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 879347
methyl (5Z)-1-(3,5-dimethylphenyl)-2-methyl-5-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxopyrrole-3-carboxylate
CID 98087633
methyl (5Z)-1-(3,4-dichlorophenyl)-2-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94833324
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7948935
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(4-ethoxyphenoxy)acetamide
CID 9218863
methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 21159278
4-[[2-(4-bromophenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887517
methyl 4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3355994
2-(4-cyanophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 2711808
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate (CID 126008673) is methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(Br)cc2)/C(=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O.
What is the InChIKey of methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate?
The InChIKey is SGOXHWSDEAFKCK-FDRCZSESSA-N. The full InChI is InChI=1S/C30H27BrN2O5/c1-19(22-7-5-4-6-8-22)32-27(34)18-38-25-15-9-21(10-16-25)17-26-29(35)28(30(36)37-3)20(2)33(26)24-13-11-23(31)12-14-24/h4-17,19H,18H2,1-3H3,(H,32,34)/b26-17-/t19-/m1/s1.
What are the key properties of methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate?
methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate has a molecular weight of 575.46 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 126008673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).