(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride

C67H74Br3ClN12O6 — CID 87971725

About (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride

(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride (PubChem CID 87971725) has the molecular formula C67H74Br3ClN12O6 and a molecular weight of 1418.57 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride
• PubChem CID: 87971725
• Molecular Formula: C67H74Br3ClN12O6
• Molecular Weight: 1418.57 g/mol
• Exact Mass: 1414.31
• IUPAC Name: (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride
• SMILES: Cl.NCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)cc1
• InChI: InChI=1S/C67H73Br3N12O6.ClH/c68-46-16-25-55-52(34-46)43(37-74-55)31-61(83)80-58(7-1-4-28-71)65(86)77-49-19-10-40(11-20-49)64(41-12-21-50(22-13-41)78-66(87)59(8-2-5-29-72)81-62(84)32-44-38-75-56-26-17-47(69)35-53(44)56)42-14-23-51(24-15-42)79-67(88)60(9-3-6-30-73)82-63(85)33-45-39-76-57-27-18-48(70)36-54(45)57;/h10-27,34-39,58-60,64,74-76H,1-9,28-33,71-73H2,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85);1H/t58-,59-,60-;/m0./s1
• InChIKey: RUJHSMMLDUGWQE-IOOSPGDSSA-N
• XLogP: 11.40
• TPSA: 300.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.57
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride?

The IUPAC name of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride (CID 87971725) is (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride.

What is the SMILES notation for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride?

The canonical SMILES for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride is Cl.NCCCC[C@H](NC(=O)Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)c2ccc(NC(=O)[C@H](CCCCN)NC(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)cc1.

What is the InChIKey of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride?

The InChIKey is RUJHSMMLDUGWQE-IOOSPGDSSA-N. The full InChI is InChI=1S/C67H73Br3N12O6.ClH/c68-46-16-25-55-52(34-46)43(37-74-55)31-61(83)80-58(7-1-4-28-71)65(86)77-49-19-10-40(11-20-49)64(41-12-21-50(22-13-41)78-66(87)59(8-2-5-29-72)81-62(84)32-44-38-75-56-26-17-47(69)35-53(44)56)42-14-23-51(24-15-42)79-67(88)60(9-3-6-30-73)82-63(85)33-45-39-76-57-27-18-48(70)36-54(45)57;/h10-27,34-39,58-60,64,74-76H,1-9,28-33,71-73H2,(H,77,86)(H,78,87)(H,79,88)(H,80,83)(H,81,84)(H,82,85);1H/t58-,59-,60-;/m0./s1.

What are the key properties of (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride?

(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride has a molecular weight of 1418.57 g/mol, XLogP of 11.40, 30 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-bromo-1H-indol-3-yl)acetyl]amino]hexanamide;hydrochloride is sourced from PubChem (CID 87971725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).