methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate

C28H26Br2N2O4 — CID 166354657

IUPACmethyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(c2cccc(Br)c2)CCN(C(=O)C(=O)N(Cc2ccccc2)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C28H26Br2N2O4/c1-36-27(35)28(22-8-5-9-24(30)16-22)14-15-31(19-28)25(33)26(34)32(17-20-6-3-2-4-7-20)18-21-10-12-23(29)13-11-21/h2-13,16H,14-15,17-19H2,1H3
InChIKeyRLCWIFIUJYZXGX-UHFFFAOYSA-N
MW614.33 g/mol
LogP5.08
Rot. Bonds6

About methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate

methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate (PubChem CID 166354657) has the molecular formula C28H26Br2N2O4 and a molecular weight of 614.33 g/mol. Its IUPAC name is methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate
PubChem CID166354657
Molecular FormulaC28H26Br2N2O4
Molecular Weight614.33 g/mol
Exact Mass612.03
IUPAC Namemethyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(c2cccc(Br)c2)CCN(C(=O)C(=O)N(Cc2ccccc2)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C28H26Br2N2O4/c1-36-27(35)28(22-8-5-9-24(30)16-22)14-15-31(19-28)25(33)26(34)32(17-20-6-3-2-4-7-20)18-21-10-12-23(29)13-11-21/h2-13,16H,14-15,17-19H2,1H3
InChIKeyRLCWIFIUJYZXGX-UHFFFAOYSA-N
XLogP5.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.33
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-4-phenylpiperidine-4-carboxylate
CID 55776250
N-benzyl-1-(3-bromophenyl)cyclopropane-1-carboxamide
CID 134034329
N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166347847
methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate
CID 158225865
3-(3-bromophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 146049077
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
methyl 1-[2-(4-hydroxyphenyl)acetyl]-4-phenylpiperidine-4-carboxylate
CID 78838423
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
(3R)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695146
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256916

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate (CID 166354657) is methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate is COC(=O)C1(c2cccc(Br)c2)CCN(C(=O)C(=O)N(Cc2ccccc2)Cc2ccc(Br)cc2)C1.
What is the InChIKey of methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate?
The InChIKey is RLCWIFIUJYZXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Br2N2O4/c1-36-27(35)28(22-8-5-9-24(30)16-22)14-15-31(19-28)25(33)26(34)32(17-20-6-3-2-4-7-20)18-21-10-12-23(29)13-11-21/h2-13,16H,14-15,17-19H2,1H3.
What are the key properties of methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate?
methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate has a molecular weight of 614.33 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[benzyl-[(4-bromophenyl)methyl]amino]-2-oxoacetyl]-3-(3-bromophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 166354657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).