(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide

C85H88N12O6 — CID 87971698

About (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide

(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide (PubChem CID 87971698) has the molecular formula C85H88N12O6 and a molecular weight of 1373.72 g/mol. Its IUPAC name is (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide.

Molecular Properties

• Compound Name: (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide
• PubChem CID: 87971698
• Molecular Formula: C85H88N12O6
• Molecular Weight: 1373.72 g/mol
• Exact Mass: 1372.69
• IUPAC Name: (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide
• SMILES: NCCCC[C@@](N)(C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1
• InChI: InChI=1S/C85H88N12O6/c86-49-19-16-46-83(89,73(98)52-67-64-28-10-13-31-70(64)95-77(67)58-22-4-1-5-23-58)80(101)92-61-40-34-55(35-41-61)76(56-36-42-62(43-37-56)93-81(102)84(90,47-17-20-50-87)74(99)53-68-65-29-11-14-32-71(65)96-78(68)59-24-6-2-7-25-59)57-38-44-63(45-39-57)94-82(103)85(91,48-18-21-51-88)75(100)54-69-66-30-12-15-33-72(66)97-79(69)60-26-8-3-9-27-60/h1-15,22-45,76,95-97H,16-21,46-54,86-91H2,(H,92,101)(H,93,102)(H,94,103)/t83-,84-,85-/m1/s1
• InChIKey: LWHRJKOTPSBCMB-VXZLADEQSA-N
• XLogP: 13.04
• TPSA: 342.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.72
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide?

The IUPAC name of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide (CID 87971698) is (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide.

What is the SMILES notation for (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide?

The canonical SMILES for (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide is NCCCC[C@@](N)(C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)cc1.

What is the InChIKey of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide?

The InChIKey is LWHRJKOTPSBCMB-VXZLADEQSA-N. The full InChI is InChI=1S/C85H88N12O6/c86-49-19-16-46-83(89,73(98)52-67-64-28-10-13-31-70(64)95-77(67)58-22-4-1-5-23-58)80(101)92-61-40-34-55(35-41-61)76(56-36-42-62(43-37-56)93-81(102)84(90,47-17-20-50-87)74(99)53-68-65-29-11-14-32-71(65)96-78(68)59-24-6-2-7-25-59)57-38-44-63(45-39-57)94-82(103)85(91,48-18-21-51-88)75(100)54-69-66-30-12-15-33-72(66)97-79(69)60-26-8-3-9-27-60/h1-15,22-45,76,95-97H,16-21,46-54,86-91H2,(H,92,101)(H,93,102)(H,94,103)/t83-,84-,85-/m1/s1.

What are the key properties of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide?

(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide has a molecular weight of 1373.72 g/mol, XLogP of 13.04, 33 rotatable bonds, 12 hydrogen bond donors, and 12 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-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanamide is sourced from PubChem (CID 87971698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).