(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide

C25H32N6O2 — CID 156751054

IUPAC(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](/C(C)=N/[H])CN2C(=O)[C@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C25H32N6O2/c1-16(26)20-13-22(24(32)30-14-18-7-10-19(11-8-18)23(28)29)31(15-20)25(33)21(27)12-9-17-5-3-2-4-6-17/h2-8,10-11,20-22,26H,9,12-15,27H2,1H3,(H3,28,29)(H,30,32)/b26-16+/t20-,21+,22-/m0/s1
InChIKeyONFFINSAIVZLSA-TUBIYYQASA-N
MW448.57 g/mol
LogP1.80
Rot. Bonds9

About (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide (PubChem CID 156751054) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
PubChem CID156751054
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](/C(C)=N/[H])CN2C(=O)[C@H](N)CCc2ccccc2)cc1
InChIInChI=1S/C25H32N6O2/c1-16(26)20-13-22(24(32)30-14-18-7-10-19(11-8-18)23(28)29)31(15-20)25(33)21(27)12-9-17-5-3-2-4-6-17/h2-8,10-11,20-22,26H,9,12-15,27H2,1H3,(H3,28,29)(H,30,32)/b26-16+/t20-,21+,22-/m0/s1
InChIKeyONFFINSAIVZLSA-TUBIYYQASA-N
XLogP1.80
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-cyanopyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175811485
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyanopyrrolidine-2-carboxamide
CID 167175919
N-[[4-(aminomethyl)phenyl]methyl]-1-[(2S)-2-amino-4-phenylbutanoyl]-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 139554264
N-[[4-(aminomethyl)phenyl]methyl]-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxamide
CID 165163474
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-cyclohexylpyrrolidine-2-carboxamide
CID 155757082
(2S,4R)-N-[[4-(aminomethyl)phenyl]methyl]-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 139553928
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379
4-acetamido-1-(2-amino-4-phenylbutanoyl)-N-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163447079
(2S)-1-[(2R)-2-acetamido-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10164556

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide (CID 156751054) is (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@H](/C(C)=N/[H])CN2C(=O)[C@H](N)CCc2ccccc2)cc1.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide?
The InChIKey is ONFFINSAIVZLSA-TUBIYYQASA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16(26)20-13-22(24(32)30-14-18-7-10-19(11-8-18)23(28)29)31(15-20)25(33)21(27)12-9-17-5-3-2-4-6-17/h2-8,10-11,20-22,26H,9,12-15,27H2,1H3,(H3,28,29)(H,30,32)/b26-16+/t20-,21+,22-/m0/s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 1.80, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2R)-2-amino-4-phenylbutanoyl]-N-[(4-carbamimidoylphenyl)methyl]-4-ethanimidoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 156751054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).