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

C67H74Br3ClN12O6 — CID 87971727

IUPAC(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride
SMILESCl.NCCCC[C@@](N)(C(=O)Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)cc1
InChIInChI=1S/C67H73Br3N12O6.ClH/c68-46-13-22-55-52(34-46)43(37-77-55)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)32-44-38-78-56-23-14-47(69)35-53(44)56)42-11-20-51(21-12-42)82-64(88)67(76,27-3-6-30-73)60(85)33-45-39-79-57-24-15-48(70)36-54(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-;/m1./s1
InChIKeyDGYFJANBYVYKRN-QOIIVXQZSA-N
MW1418.57 g/mol
LogP10.75
Rot. Bonds30

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

(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride (PubChem CID 87971727) has the molecular formula C67H74Br3ClN12O6 and a molecular weight of 1418.57 g/mol. Its IUPAC name is (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride
PubChem CID87971727
Molecular FormulaC67H74Br3ClN12O6
Molecular Weight1418.57 g/mol
Exact Mass1414.31
IUPAC Name(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride
SMILESCl.NCCCC[C@@](N)(C(=O)Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)cc1
InChIInChI=1S/C67H73Br3N12O6.ClH/c68-46-13-22-55-52(34-46)43(37-77-55)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)32-44-38-78-56-23-14-47(69)35-53(44)56)42-11-20-51(21-12-42)82-64(88)67(76,27-3-6-30-73)60(85)33-45-39-79-57-24-15-48(70)36-54(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-;/m1./s1
InChIKeyDGYFJANBYVYKRN-QOIIVXQZSA-N
XLogP10.75
TPSA342.00 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001418.57
LogP ≤ 510.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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'}

Analyze (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride?
The IUPAC name of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride (CID 87971727) is (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride.
What is the SMILES notation for (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride?
The canonical SMILES for (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride is Cl.NCCCC[C@@](N)(C(=O)Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCN)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)cc1.
What is the InChIKey of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride?
The InChIKey is DGYFJANBYVYKRN-QOIIVXQZSA-N. The full InChI is InChI=1S/C67H73Br3N12O6.ClH/c68-46-13-22-55-52(34-46)43(37-77-55)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)32-44-38-78-56-23-14-47(69)35-53(44)56)42-11-20-51(21-12-42)82-64(88)67(76,27-3-6-30-73)60(85)33-45-39-79-57-24-15-48(70)36-54(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-;/m1./s1.
What are the key properties of (2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride?
(2R)-2,6-diamino-N-[4-[bis[4-[[(2R)-2,6-diamino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride has a molecular weight of 1418.57 g/mol, XLogP of 10.75, 30 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-(5-bromo-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(5-bromo-1H-indol-3-yl)acetyl]hexanamide;hydrochloride is sourced from PubChem (CID 87971727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).