(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride

C52H62ClN15O6 — CID 87971111

About (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride (PubChem CID 87971111) has the molecular formula C52H62ClN15O6 and a molecular weight of 1028.62 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride
• PubChem CID: 87971111
• Molecular Formula: C52H62ClN15O6
• Molecular Weight: 1028.62 g/mol
• Exact Mass: 1027.47
• IUPAC Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride
• SMILES: Cl.NCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cnccn3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cnccn3)cc2)cc1)C(=O)c1cnccn1
• InChI: InChI=1S/C52H61N15O6.ClH/c53-22-4-1-19-50(56,44(68)40-31-59-25-28-62-40)47(71)65-37-13-7-34(8-14-37)43(35-9-15-38(16-10-35)66-48(72)51(57,20-2-5-23-54)45(69)41-32-60-26-29-63-41)36-11-17-39(18-12-36)67-49(73)52(58,21-3-6-24-55)46(70)42-33-61-27-30-64-42;/h7-18,25-33,43H,1-6,19-24,53-58H2,(H,65,71)(H,66,72)(H,67,73);1H/t50-,51-,52-;/m0./s1
• InChIKey: AZQKJDORXDYYLW-JSSFIDKBSA-N
• XLogP: 3.60
• TPSA: 371.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride?

The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride (CID 87971111) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride.

What is the SMILES notation for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride?

The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride is Cl.NCCCC[C@@](N)(C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cnccn3)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)c3cnccn3)cc2)cc1)C(=O)c1cnccn1.

What is the InChIKey of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride?

The InChIKey is AZQKJDORXDYYLW-JSSFIDKBSA-N. The full InChI is InChI=1S/C52H61N15O6.ClH/c53-22-4-1-19-50(56,44(68)40-31-59-25-28-62-40)47(71)65-37-13-7-34(8-14-37)43(35-9-15-38(16-10-35)66-48(72)51(57,20-2-5-23-54)45(69)41-32-60-26-29-63-41)36-11-17-39(18-12-36)67-49(73)52(58,21-3-6-24-55)46(70)42-33-61-27-30-64-42;/h7-18,25-33,43H,1-6,19-24,53-58H2,(H,65,71)(H,66,72)(H,67,73);1H/t50-,51-,52-;/m0./s1.

What are the key properties of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride?

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride has a molecular weight of 1028.62 g/mol, XLogP of 3.60, 27 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-(pyrazine-2-carbonyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(pyrazine-2-carbonyl)hexanamide;hydrochloride is sourced from PubChem (CID 87971111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).