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

C58H70N12O6 — CID 87971676

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

(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide (PubChem CID 87971676) has the molecular formula C58H70N12O6 and a molecular weight of 1031.28 g/mol. Its IUPAC name is (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide.

Molecular Properties

• Compound Name: (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide
• PubChem CID: 87971676
• Molecular Formula: C58H70N12O6
• Molecular Weight: 1031.28 g/mol
• Exact Mass: 1030.55
• IUPAC Name: (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide
• SMILES: NCCCC[C@@](N)(C(=O)Cc1cccnc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3cccnc3)cc2)c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3cccnc3)cc2)cc1
• InChI: InChI=1S/C58H70N12O6/c59-28-4-1-25-56(62,49(71)34-40-10-7-31-65-37-40)53(74)68-46-19-13-43(14-20-46)52(44-15-21-47(22-16-44)69-54(75)57(63,26-2-5-29-60)50(72)35-41-11-8-32-66-38-41)45-17-23-48(24-18-45)70-55(76)58(64,27-3-6-30-61)51(73)36-42-12-9-33-67-39-42/h7-24,31-33,37-39,52H,1-6,25-30,34-36,59-64H2,(H,68,74)(H,69,75)(H,70,76)/t56-,57-,58-/m1/s1
• InChIKey: AFKQVMFSJJZRGM-IPCNJRPSSA-N
• XLogP: 4.78
• TPSA: 333.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.28
LogP ≤ 5	4.78
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-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide?

The IUPAC name of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide (CID 87971676) is (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide.

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

The canonical SMILES for (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide is NCCCC[C@@](N)(C(=O)Cc1cccnc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3cccnc3)cc2)c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3cccnc3)cc2)cc1.

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

The InChIKey is AFKQVMFSJJZRGM-IPCNJRPSSA-N. The full InChI is InChI=1S/C58H70N12O6/c59-28-4-1-25-56(62,49(71)34-40-10-7-31-65-37-40)53(74)68-46-19-13-43(14-20-46)52(44-15-21-47(22-16-44)69-54(75)57(63,26-2-5-29-60)50(72)35-41-11-8-32-66-38-41)45-17-23-48(24-18-45)70-55(76)58(64,27-3-6-30-61)51(73)36-42-12-9-33-67-39-42/h7-24,31-33,37-39,52H,1-6,25-30,34-36,59-64H2,(H,68,74)(H,69,75)(H,70,76)/t56-,57-,58-/m1/s1.

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

(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-(2-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide has a molecular weight of 1031.28 g/mol, XLogP of 4.78, 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-pyridin-3-ylacetyl)hexanoyl]amino]phenyl]methyl]phenyl]-2-(2-pyridin-3-ylacetyl)hexanamide is sourced from PubChem (CID 87971676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).