methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate

C23H23F2I2N2O5- — CID 169197489

IUPACmethyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(F)I)CN1C(=O)CNC(=O)c1ccc(C[I-]c2ccc(F)cc2)cc1
InChIInChI=1S/C23H23F2I2N2O5/c1-33-22(32)19-10-18(34-23(25)26)13-29(19)20(30)12-28-21(31)15-4-2-14(3-5-15)11-27-17-8-6-16(24)7-9-17/h2-9,18-19,23H,10-13H2,1H3,(H,28,31)/q-1/t18-,19+,23?/m1/s1
InChIKeyVDZHTGLLECPWKY-BEWYTNLXSA-N
MW699.25 g/mol
LogP-0.14
Rot. Bonds9

About methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 169197489) has the molecular formula C23H23F2I2N2O5- and a molecular weight of 699.25 g/mol. Its IUPAC name is methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID169197489
Molecular FormulaC23H23F2I2N2O5-
Molecular Weight699.25 g/mol
Exact Mass698.97
IUPAC Namemethyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(F)I)CN1C(=O)CNC(=O)c1ccc(C[I-]c2ccc(F)cc2)cc1
InChIInChI=1S/C23H23F2I2N2O5/c1-33-22(32)19-10-18(34-23(25)26)13-29(19)20(30)12-28-21(31)15-4-2-14(3-5-15)11-27-17-8-6-16(24)7-9-17/h2-9,18-19,23H,10-13H2,1H3,(H,28,31)/q-1/t18-,19+,23?/m1/s1
InChIKeyVDZHTGLLECPWKY-BEWYTNLXSA-N
XLogP-0.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-4-(difluoromethoxy)-1-[2-[[3-(4-fluorophenyl)benzoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 170298593
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
(2S,4R)-1-[2-(9H-carbazole-3-carbonylamino)acetyl]-4-(difluoromethoxy)pyrrolidine-2-carboxylic acid
CID 170298537
(2S,4R)-N-[1-(5-carbamimidoylthiophen-2-yl)ethyl]-4-(difluoromethoxy)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 170164872
methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
(2S,4R)-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-N-[[4-[[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]amino]thiophen-2-yl]methyl]-4-methoxypyrrolidine-2-carboxamide
CID 169198760
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[2-(4-propan-2-ylsulfanylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 99875036
(4R)-4-(difluoromethoxy)-1-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 170295032
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
4-cyclopropyloxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 175926869
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-3-carboxylate
CID 51163987

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 169197489) is methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(F)I)CN1C(=O)CNC(=O)c1ccc(C[I-]c2ccc(F)cc2)cc1.
What is the InChIKey of methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is VDZHTGLLECPWKY-BEWYTNLXSA-N. The full InChI is InChI=1S/C23H23F2I2N2O5/c1-33-22(32)19-10-18(34-23(25)26)13-29(19)20(30)12-28-21(31)15-4-2-14(3-5-15)11-27-17-8-6-16(24)7-9-17/h2-9,18-19,23H,10-13H2,1H3,(H,28,31)/q-1/t18-,19+,23?/m1/s1.
What are the key properties of methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 699.25 g/mol, XLogP of -0.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[fluoro(iodo)methoxy]-1-[2-[[4-[(4-fluorophenyl)iodanuidylmethyl]benzoyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 169197489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).