(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide

C16H22N4O2 — CID 25147483

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC)cc1
InChIInChI=1S/C16H22N4O2/c1-2-14(21)20-9-3-4-13(20)16(22)19-10-11-5-7-12(8-6-11)15(17)18/h5-8,13H,2-4,9-10H2,1H3,(H3,17,18)(H,19,22)/t13-/m0/s1
InChIKeyPJYGFNKKYSSLPL-ZDUSSCGKSA-N
MW302.38 g/mol
LogP0.99
Rot. Bonds5

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide (PubChem CID 25147483) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide
PubChem CID25147483
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC)cc1
InChIInChI=1S/C16H22N4O2/c1-2-14(21)20-9-3-4-13(20)16(22)19-10-11-5-7-12(8-6-11)15(17)18/h5-8,13H,2-4,9-10H2,1H3,(H3,17,18)(H,19,22)/t13-/m0/s1
InChIKeyPJYGFNKKYSSLPL-ZDUSSCGKSA-N
XLogP0.99
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide (CID 25147483) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide?
The InChIKey is PJYGFNKKYSSLPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-2-14(21)20-9-3-4-13(20)16(22)19-10-11-5-7-12(8-6-11)15(17)18/h5-8,13H,2-4,9-10H2,1H3,(H3,17,18)(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 25147483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).