(2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen

C18H30N6O3 — CID 158810034

About (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen

(2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen (PubChem CID 158810034) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen
• PubChem CID: 158810034
• Molecular Formula: C18H30N6O3
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.24
• IUPAC Name: (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)C(C)CC)cc1.[H][H]
• InChI: InChI=1S/C18H28N6O3.H2/c1-3-10(2)15(20)18(27)24-13(8-14(19)25)17(26)23-9-11-4-6-12(7-5-11)16(21)22;/h4-7,10,13,15H,3,8-9,20H2,1-2H3,(H2,19,25)(H3,21,22)(H,23,26)(H,24,27);1H/t10?,13-,15+;/m0./s1
• InChIKey: IUOHVIALGCYNHB-IEUGCIQQSA-N
• XLogP: -0.43
• TPSA: 177.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	-0.43
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)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen?

The IUPAC name of (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen (CID 158810034) is (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen.

What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen?

The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)C(C)CC)cc1.[H][H].

What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen?

The InChIKey is IUOHVIALGCYNHB-IEUGCIQQSA-N. The full InChI is InChI=1S/C18H28N6O3.H2/c1-3-10(2)15(20)18(27)24-13(8-14(19)25)17(26)23-9-11-4-6-12(7-5-11)16(21)22;/h4-7,10,13,15H,3,8-9,20H2,1-2H3,(H2,19,25)(H3,21,22)(H,23,26)(H,24,27);1H/t10?,13-,15+;/m0./s1.

What are the key properties of (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen?

(2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen has a molecular weight of 378.48 g/mol, XLogP of -0.43, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-amino-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]butanediamide;molecular hydrogen is sourced from PubChem (CID 158810034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).