(2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide

C32H29I2N3O2 — CID 163716106

IUPAC(2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\[C@H](I)c1ccccc1)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Nc1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C32H29I2N3O2/c33-25-11-15-27(16-12-25)39-28-17-13-26(14-18-28)36-32(38)29-20-23(19-22-7-3-1-4-8-22)21-37(29)31(35)30(34)24-9-5-2-6-10-24/h1-18,23,29-30,35H,19-21H2,(H,36,38)/b35-31+/t23-,29+,30-/m1/s1
InChIKeyKNLXNERLUHFDPQ-WWXIETMQSA-N
MW741.41 g/mol
LogP8.11
Rot. Bonds8

About (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide (PubChem CID 163716106) has the molecular formula C32H29I2N3O2 and a molecular weight of 741.41 g/mol. Its IUPAC name is (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide
PubChem CID163716106
Molecular FormulaC32H29I2N3O2
Molecular Weight741.41 g/mol
Exact Mass741.03
IUPAC Name(2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\[C@H](I)c1ccccc1)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Nc1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C32H29I2N3O2/c33-25-11-15-27(16-12-25)39-28-17-13-26(14-18-28)36-32(38)29-20-23(19-22-7-3-1-4-8-22)21-37(29)31(35)30(34)24-9-5-2-6-10-24/h1-18,23,29-30,35H,19-21H2,(H,36,38)/b35-31+/t23-,29+,30-/m1/s1
InChIKeyKNLXNERLUHFDPQ-WWXIETMQSA-N
XLogP8.11
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.41
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 67009450
4-benzyl-N-[4-(4-chlorophenoxy)phenyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67379123
tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70173048
(2S,4R)-4-benzyl-1-[2-(1,4-dihydropyrimidin-2-ylsulfanyl)ethoxymethyl]-N-[4-(4-fluorophenoxy)phenyl]pyrrolidine-2-carboxamide
CID 143978882
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67378924
(2S,4R)-1-[2-(1,2-dihydrotriazol-3-yl)acetyl]-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70897033
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
1-[(2S,4R)-4-benzyl-1-(2-phenylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522977
4-benzyl-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 70895994
1-[4-benzyl-2-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclopentylidene]-2-phenylpropan-1-olate
CID 90774200
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide (CID 163716106) is (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide is [H]/N=C(\[C@H](I)c1ccccc1)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Nc1ccc(Oc2ccc(I)cc2)cc1.
What is the InChIKey of (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide?
The InChIKey is KNLXNERLUHFDPQ-WWXIETMQSA-N. The full InChI is InChI=1S/C32H29I2N3O2/c33-25-11-15-27(16-12-25)39-28-17-13-26(14-18-28)36-32(38)29-20-23(19-22-7-3-1-4-8-22)21-37(29)31(35)30(34)24-9-5-2-6-10-24/h1-18,23,29-30,35H,19-21H2,(H,36,38)/b35-31+/t23-,29+,30-/m1/s1.
What are the key properties of (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide has a molecular weight of 741.41 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzyl-N-[4-(4-iodophenoxy)phenyl]-1-[(2R)-2-iodo-2-phenylethanimidoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163716106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).