(1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate

C23H31FIN7O4S — CID 143096086

IUPAC(1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=S)NCc1cn(-c2ccc(NCCNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)CI)c(F)c2)nn1
InChIInChI=1S/C23H31FIN7O4S/c1-23(2,14-25)36-22(34)31-10-4-5-19(31)20(33)27-9-8-26-18-7-6-16(11-17(18)24)32-13-15(29-30-32)12-28-21(37)35-3/h6-7,11,13,19,26H,4-5,8-10,12,14H2,1-3H3,(H,27,33)(H,28,37)/t19-/m0/s1
InChIKeyFOQAHMGZFSZRMB-IBGZPJMESA-N
MW647.52 g/mol
LogP2.77
Rot. Bonds10

About (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate

(1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 143096086) has the molecular formula C23H31FIN7O4S and a molecular weight of 647.52 g/mol. Its IUPAC name is (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID143096086
Molecular FormulaC23H31FIN7O4S
Molecular Weight647.52 g/mol
Exact Mass647.12
IUPAC Name(1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=S)NCc1cn(-c2ccc(NCCNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)CI)c(F)c2)nn1
InChIInChI=1S/C23H31FIN7O4S/c1-23(2,14-25)36-22(34)31-10-4-5-19(31)20(33)27-9-8-26-18-7-6-16(11-17(18)24)32-13-15(29-30-32)12-28-21(37)35-3/h6-7,11,13,19,26H,4-5,8-10,12,14H2,1-3H3,(H,27,33)(H,28,37)/t19-/m0/s1
InChIKeyFOQAHMGZFSZRMB-IBGZPJMESA-N
XLogP2.77
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.52
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[[1-[3-fluoro-4-[4-(hydroxymethyl)imidazol-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11279926
O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
O-methyl N-[[1-[4-(3-cyanopyrrol-1-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 87912854
O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 143096375
[3-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]phenyl]-5-oxoimidazolidin-1-yl]methyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 11443342
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11484897
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl (2R)-2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 94799566

Frequently Asked Questions

What is the IUPAC name of (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 143096086) is (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate is COC(=S)NCc1cn(-c2ccc(NCCNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)CI)c(F)c2)nn1.
What is the InChIKey of (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FOQAHMGZFSZRMB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31FIN7O4S/c1-23(2,14-25)36-22(34)31-10-4-5-19(31)20(33)27-9-8-26-18-7-6-16(11-17(18)24)32-13-15(29-30-32)12-28-21(37)35-3/h6-7,11,13,19,26H,4-5,8-10,12,14H2,1-3H3,(H,27,33)(H,28,37)/t19-/m0/s1.
What are the key properties of (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate?
(1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 647.52 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodo-2-methylpropan-2-yl) (2S)-2-[2-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]anilino]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143096086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).