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

C67H74Cl4N12O6 — CID 87971070

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

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride (PubChem CID 87971070) has the molecular formula C67H74Cl4N12O6 and a molecular weight of 1285.22 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride
• PubChem CID: 87971070
• Molecular Formula: C67H74Cl4N12O6
• Molecular Weight: 1285.22 g/mol
• Exact Mass: 1282.46
• IUPAC Name: (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride
• SMILES: Cl.NCCCC[C@](N)(C(=O)Cc1c[nH]c2cc(Cl)ccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c[nH]c4cc(Cl)ccc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c[nH]c4cc(Cl)ccc34)cc2)cc1
• InChI: InChI=1S/C67H73Cl3N12O6.ClH/c68-46-13-22-52-43(37-77-55(52)34-46)31-58(83)65(74,25-1-4-28-71)62(86)80-49-16-7-40(8-17-49)61(41-9-18-50(19-10-41)81-63(87)66(75,26-2-5-29-72)59(84)32-44-38-78-56-35-47(69)14-23-53(44)56)42-11-20-51(21-12-42)82-64(88)67(76,27-3-6-30-73)60(85)33-45-39-79-57-36-48(70)15-24-54(45)57;/h7-24,34-39,61,77-79H,1-6,25-33,71-76H2,(H,80,86)(H,81,87)(H,82,88);1H/t65-,66-,67-;/m0./s1
• InChIKey: AJJBNIAARFZMDP-XKOBGTIGSA-N
• XLogP: 10.42
• TPSA: 342.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.22
LogP ≤ 5	10.42
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-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride?

The IUPAC name of (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride (CID 87971070) is (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride.

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

The canonical SMILES for (2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride is Cl.NCCCC[C@](N)(C(=O)Cc1c[nH]c2cc(Cl)ccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c[nH]c4cc(Cl)ccc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCN)C(=O)Cc3c[nH]c4cc(Cl)ccc34)cc2)cc1.

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

The InChIKey is AJJBNIAARFZMDP-XKOBGTIGSA-N. The full InChI is InChI=1S/C67H73Cl3N12O6.ClH/c68-46-13-22-52-43(37-77-55(52)34-46)31-58(83)65(74,25-1-4-28-71)62(86)80-49-16-7-40(8-17-49)61(41-9-18-50(19-10-41)81-63(87)66(75,26-2-5-29-72)59(84)32-44-38-78-56-35-47(69)14-23-53(44)56)42-11-20-51(21-12-42)82-64(88)67(76,27-3-6-30-73)60(85)33-45-39-79-57-36-48(70)15-24-54(45)57;/h7-24,34-39,61,77-79H,1-6,25-33,71-76H2,(H,80,86)(H,81,87)(H,82,88);1H/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-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride?

(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride has a molecular weight of 1285.22 g/mol, XLogP of 10.42, 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-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride is sourced from PubChem (CID 87971070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).