(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide

C27H30N4O2 — CID 10203777

IUPAC(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)N(C)Cc3ccccc3)N(Cc3ccccc3)C2)c1
InChIInChI=1S/C27H30N4O2/c1-30(17-20-9-4-2-5-10-20)27(32)25-16-24(19-31(25)18-21-11-6-3-7-12-21)33-23-14-8-13-22(15-23)26(28)29/h2-15,24-25H,16-19H2,1H3,(H3,28,29)/t24-,25+/m1/s1
InChIKeyMALJWTCIUFARKR-RPBOFIJWSA-N
MW442.56 g/mol
LogP3.65
Rot. Bonds8

About (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide

(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide (PubChem CID 10203777) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
PubChem CID10203777
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)N(C)Cc3ccccc3)N(Cc3ccccc3)C2)c1
InChIInChI=1S/C27H30N4O2/c1-30(17-20-9-4-2-5-10-20)27(32)25-16-24(19-31(25)18-21-11-6-3-7-12-21)33-23-14-8-13-22(15-23)26(28)29/h2-15,24-25H,16-19H2,1H3,(H3,28,29)/t24-,25+/m1/s1
InChIKeyMALJWTCIUFARKR-RPBOFIJWSA-N
XLogP3.65
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
CID 22084737
prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
CID 59897327
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
CID 59897334
(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
CID 10157151
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 10301391
(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10162374
3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 157140556
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 114593539
methyl (4S,5S)-2-benzyl-5-(3-carbamimidoylphenyl)-1,2-oxazolidine-4-carboxylate
CID 54148819
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
(2S,4S)-1-[2-[(4-carbamimidoylthiophen-2-yl)methyl-(4-phenoxybenzoyl)amino]acetyl]-4-(3-methylphenoxy)pyrrolidine-2-carboxamide
CID 155144721
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide (CID 10203777) is (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)N(C)Cc3ccccc3)N(Cc3ccccc3)C2)c1.
What is the InChIKey of (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is MALJWTCIUFARKR-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-30(17-20-9-4-2-5-10-20)27(32)25-16-24(19-31(25)18-21-11-6-3-7-12-21)33-23-14-8-13-22(15-23)26(28)29/h2-15,24-25H,16-19H2,1H3,(H3,28,29)/t24-,25+/m1/s1.
What are the key properties of (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10203777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).