(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide

C18H26N6O3 — CID 44587316

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 44587316) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide
• PubChem CID: 44587316
• Molecular Formula: C18H26N6O3
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.21
• IUPAC Name: (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2)cc1
• InChI: InChI=1S/C18H26N6O3/c19-15(25)8-7-14(24-18(27)13-2-1-9-22-13)17(26)23-10-11-3-5-12(6-4-11)16(20)21/h3-6,13-14,22H,1-2,7-10H2,(H2,19,25)(H3,20,21)(H,23,26)(H,24,27)/t13-,14+/m1/s1
• InChIKey: AINWHYADATYRIZ-KGLIPLIRSA-N
• XLogP: -0.91
• TPSA: 163.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide (CID 44587316) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]2CCCN2)cc1.

What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide?

The InChIKey is AINWHYADATYRIZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H26N6O3/c19-15(25)8-7-14(24-18(27)13-2-1-9-22-13)17(26)23-10-11-3-5-12(6-4-11)16(20)21/h3-6,13-14,22H,1-2,7-10H2,(H2,19,25)(H3,20,21)(H,23,26)(H,24,27)/t13-,14+/m1/s1.

What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide?

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 374.45 g/mol, XLogP of -0.91, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 44587316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).