(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride

C55H68ClN9O6S3 — CID 87971009

About (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride

(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride (PubChem CID 87971009) has the molecular formula C55H68ClN9O6S3 and a molecular weight of 1082.86 g/mol. Its IUPAC name is (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride
• PubChem CID: 87971009
• Molecular Formula: C55H68ClN9O6S3
• Molecular Weight: 1082.86 g/mol
• Exact Mass: 1081.41
• IUPAC Name: (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride
• SMILES: Cl.NCCCC[C@@](N)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3ccsc3)cc2)cc1
• InChI: InChI=1S/C55H67N9O6S3.ClH/c56-25-4-1-22-53(59,46(65)31-37-19-28-71-34-37)50(68)62-43-13-7-40(8-14-43)49(41-9-15-44(16-10-41)63-51(69)54(60,23-2-5-26-57)47(66)32-38-20-29-72-35-38)42-11-17-45(18-12-42)64-52(70)55(61,24-3-6-27-58)48(67)33-39-21-30-73-36-39;/h7-21,28-30,34-36,49H,1-6,22-27,31-33,56-61H2,(H,62,68)(H,63,69)(H,64,70);1H/t53-,54-,55-;/m1./s1
• InChIKey: IZKQDLXVMLRJDV-AEYSQOJSSA-N
• XLogP: 7.20
• TPSA: 294.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1082.86
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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 (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride?

The IUPAC name of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride (CID 87971009) is (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride.

What is the SMILES notation for (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride?

The canonical SMILES for (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride is Cl.NCCCC[C@@](N)(C(=O)Cc1ccsc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3ccsc3)cc2)cc1.

What is the InChIKey of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride?

The InChIKey is IZKQDLXVMLRJDV-AEYSQOJSSA-N. The full InChI is InChI=1S/C55H67N9O6S3.ClH/c56-25-4-1-22-53(59,46(65)31-37-19-28-71-34-37)50(68)62-43-13-7-40(8-14-43)49(41-9-15-44(16-10-41)63-51(69)54(60,23-2-5-26-57)47(66)32-38-20-29-72-35-38)42-11-17-45(18-12-42)64-52(70)55(61,24-3-6-27-58)48(67)33-39-21-30-73-36-39;/h7-21,28-30,34-36,49H,1-6,22-27,31-33,56-61H2,(H,62,68)(H,63,69)(H,64,70);1H/t53-,54-,55-;/m1./s1.

What are the key properties of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride?

(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride has a molecular weight of 1082.86 g/mol, XLogP of 7.20, 30 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-thiophen-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-thiophen-3-ylacetyl)hexanamide;hydrochloride is sourced from PubChem (CID 87971009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).