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

C67H76N12O6 — CID 87971655

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

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide (PubChem CID 87971655) has the molecular formula C67H76N12O6 and a molecular weight of 1145.42 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide
• PubChem CID: 87971655
• Molecular Formula: C67H76N12O6
• Molecular Weight: 1145.42 g/mol
• Exact Mass: 1144.60
• IUPAC Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide
• SMILES: NCCCC[C@](N)(C(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c[nH]c4ccccc34)cc2)cc1
• InChI: InChI=1S/C67H76N12O6/c68-34-10-7-31-65(71,58(80)37-46-40-74-55-16-4-1-13-52(46)55)62(83)77-49-25-19-43(20-26-49)61(44-21-27-50(28-22-44)78-63(84)66(72,32-8-11-35-69)59(81)38-47-41-75-56-17-5-2-14-53(47)56)45-23-29-51(30-24-45)79-64(85)67(73,33-9-12-36-70)60(82)39-48-42-76-57-18-6-3-15-54(48)57/h1-6,13-30,40-42,61,74-76H,7-12,31-39,68-73H2,(H,77,83)(H,78,84)(H,79,85)/t65-,66-,67-/m0/s1
• InChIKey: DLNVNAPCLQPTAC-HAVWHVHFSA-N
• XLogP: 8.04
• TPSA: 342.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.42
LogP ≤ 5	8.04
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 (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide (CID 87971655) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide.

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

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

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

The InChIKey is DLNVNAPCLQPTAC-HAVWHVHFSA-N. The full InChI is InChI=1S/C67H76N12O6/c68-34-10-7-31-65(71,58(80)37-46-40-74-55-16-4-1-13-52(46)55)62(83)77-49-25-19-43(20-26-49)61(44-21-27-50(28-22-44)78-63(84)66(72,32-8-11-35-69)59(81)38-47-41-75-56-17-5-2-14-53(47)56)45-23-29-51(30-24-45)79-64(85)67(73,33-9-12-36-70)60(82)39-48-42-76-57-18-6-3-15-54(48)57/h1-6,13-30,40-42,61,74-76H,7-12,31-39,68-73H2,(H,77,83)(H,78,84)(H,79,85)/t65-,66-,67-/m0/s1.

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

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide has a molecular weight of 1145.42 g/mol, XLogP of 8.04, 30 rotatable bonds, 12 hydrogen bond donors, and 12 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-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide is sourced from PubChem (CID 87971655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).