[4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate

C23H27N5O3 — CID 89394506

IUPAC[4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(N2C[C@H](O)C[C@H]2C(=O)Oc2ccc(/C(=N/[H])N3CCCC3)cc2)c1
InChIInChI=1S/C23H27N5O3/c24-21(25)16-4-3-5-17(12-16)28-14-18(29)13-20(28)23(30)31-19-8-6-15(7-9-19)22(26)27-10-1-2-11-27/h3-9,12,18,20,26,29H,1-2,10-11,13-14H2,(H3,24,25)/b26-22-/t18-,20+/m1/s1
InChIKeyGPBCVMMJDGKGLI-HKTKLAJTSA-N
MW421.50 g/mol
LogP1.94
Rot. Bonds5

About [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate

[4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 89394506) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID89394506
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name[4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate
SMILES[H]/N=C(\N)c1cccc(N2C[C@H](O)C[C@H]2C(=O)Oc2ccc(/C(=N/[H])N3CCCC3)cc2)c1
InChIInChI=1S/C23H27N5O3/c24-21(25)16-4-3-5-17(12-16)28-14-18(29)13-20(28)23(30)31-19-8-6-15(7-9-19)22(26)27-10-1-2-11-27/h3-9,12,18,20,26,29H,1-2,10-11,13-14H2,(H3,24,25)/b26-22-/t18-,20+/m1/s1
InChIKeyGPBCVMMJDGKGLI-HKTKLAJTSA-N
XLogP1.94
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S)-1-(3-carbamimidoylphenyl)piperidine-2-carboxylic acid
CID 86675973
3-(2-formylpiperidin-1-yl)benzenecarboximidamide
CID 142030266
[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388083
(4-methoxyphenyl)-pyrrolidin-1-ylmethanimine
CID 11788947
1-(3-carbamimidoylphenyl)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-2-carboxamide
CID 10114218
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139614510
[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
4-[2-oxo-5-(piperidine-1-carbonyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 140969498
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
CID 79152751
(3-bromophenyl)-pyrrolidin-1-ylmethanimine
CID 62047755
(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447851

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate (CID 89394506) is [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate is [H]/N=C(\N)c1cccc(N2C[C@H](O)C[C@H]2C(=O)Oc2ccc(/C(=N/[H])N3CCCC3)cc2)c1.
What is the InChIKey of [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GPBCVMMJDGKGLI-HKTKLAJTSA-N. The full InChI is InChI=1S/C23H27N5O3/c24-21(25)16-4-3-5-17(12-16)28-14-18(29)13-20(28)23(30)31-19-8-6-15(7-9-19)22(26)27-10-1-2-11-27/h3-9,12,18,20,26,29H,1-2,10-11,13-14H2,(H3,24,25)/b26-22-/t18-,20+/m1/s1.
What are the key properties of [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate?
[4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidine-1-carboximidoyl)phenyl] (2S,4R)-1-(3-carbamimidoylphenyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 89394506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).