[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate

C25H32FN5O2 — CID 89388083

IUPAC[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
SMILES[H]/N=C(\N)c1cccc(N(C)[C@H](C(=O)Oc2ccc(/C(=N/[H])N3CCCC3)cc2F)[C@@H](C)CC)c1
InChIInChI=1S/C25H32FN5O2/c1-4-16(2)22(30(3)19-9-7-8-17(14-19)23(27)28)25(32)33-21-11-10-18(15-20(21)26)24(29)31-12-5-6-13-31/h7-11,14-16,22,29H,4-6,12-13H2,1-3H3,(H3,27,28)/b29-24-/t16-,22-/m0/s1
InChIKeySLYDOBCVBQSVRD-ZCTSPFHYSA-N
MW453.56 g/mol
LogP3.99
Rot. Bonds8

About [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate

[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate (PubChem CID 89388083) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate.

Molecular Properties

Compound Name[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
PubChem CID89388083
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
SMILES[H]/N=C(\N)c1cccc(N(C)[C@H](C(=O)Oc2ccc(/C(=N/[H])N3CCCC3)cc2F)[C@@H](C)CC)c1
InChIInChI=1S/C25H32FN5O2/c1-4-16(2)22(30(3)19-9-7-8-17(14-19)23(27)28)25(32)33-21-11-10-18(15-20(21)26)24(29)31-12-5-6-13-31/h7-11,14-16,22,29H,4-6,12-13H2,1-3H3,(H3,27,28)/b29-24-/t16-,22-/m0/s1
InChIKeySLYDOBCVBQSVRD-ZCTSPFHYSA-N
XLogP3.99
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147
(2S)-2-(3-carbamimidoyl-N-methylanilino)propanoic acid;hydrochloride
CID 86675966
2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157429100
4-(2-ethylphenoxy)-3-fluorobenzenecarboximidamide
CID 43658562
(3,4-dimethoxyphenyl)-piperidin-1-ylmethanimine
CID 63179479
[4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157169783
3-fluoro-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207857
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
[4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate
CID 89394506
3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 74982947
3-fluoro-4-(2-fluoro-3-methylphenoxy)benzenecarboximidamide
CID 107658516

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate?
The IUPAC name of [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate (CID 89388083) is [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate.
What is the SMILES notation for [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate?
The canonical SMILES for [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate is [H]/N=C(\N)c1cccc(N(C)[C@H](C(=O)Oc2ccc(/C(=N/[H])N3CCCC3)cc2F)[C@@H](C)CC)c1.
What is the InChIKey of [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate?
The InChIKey is SLYDOBCVBQSVRD-ZCTSPFHYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-4-16(2)22(30(3)19-9-7-8-17(14-19)23(27)28)25(32)33-21-11-10-18(15-20(21)26)24(29)31-12-5-6-13-31/h7-11,14-16,22,29H,4-6,12-13H2,1-3H3,(H3,27,28)/b29-24-/t16-,22-/m0/s1.
What are the key properties of [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate?
[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate has a molecular weight of 453.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate is sourced from PubChem (CID 89388083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).