(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C18H25N5O2 — CID 44587315

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C18H25N5O2/c19-16(20)13-7-5-12(6-8-13)11-22-17(24)15-4-2-10-23(15)18(25)14-3-1-9-21-14/h5-8,14-15,21H,1-4,9-11H2,(H3,19,20)(H,22,24)/t14-,15+/m1/s1
InChIKeyXQKHSFHKAXIDJB-CABCVRRESA-N
MW343.43 g/mol
LogP0.33
Rot. Bonds5

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 44587315) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID44587315
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2)cc1
InChIInChI=1S/C18H25N5O2/c19-16(20)13-7-5-12(6-8-13)11-22-17(24)15-4-2-10-23(15)18(25)14-3-1-9-21-14/h5-8,14-15,21H,1-4,9-11H2,(H3,19,20)(H,22,24)/t14-,15+/m1/s1
InChIKeyXQKHSFHKAXIDJB-CABCVRRESA-N
XLogP0.33
TPSA111.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 10453194
3-Cyclohexyl-D-Alanyl-N-[(4-Carbamimidoylphenyl)methyl]-L-Prolinamide
CID 127053575
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113128
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 25113617
Ac-LLLLRVK-Amba
CID 75593419
H-Arg-Arg-Arg-Val-Arg-NHBn(4-amidino)
CID 132281929
Smac peptido-mimetic 1
CID 11200722
1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113616
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 23646337
N-(Benzylsulfonyl)glycyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide
CID 56947156
N-(Benzylsulfonyl)-D-Alanyl-N-(4-Carbamimidoylbenzyl)-L-Prolinamide
CID 56947157
L-valyl-L-proline benzylamide
CID 11645153

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 44587315) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is XQKHSFHKAXIDJB-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N5O2/c19-16(20)13-7-5-12(6-8-13)11-22-17(24)15-4-2-10-23(15)18(25)14-3-1-9-21-14/h5-8,14-15,21H,1-4,9-11H2,(H3,19,20)(H,22,24)/t14-,15+/m1/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44587315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).