(2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide

C70H66Br2N6O4S2 — CID 71512865

IUPAC(2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide
SMILESO=C(NCCCCCSSCCCCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)/C(Cc1c[nH]c2ccc(Br)cc12)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C70H66Br2N6O4S2/c71-59-37-39-63-61(47-59)51(49-75-63)45-65(77-81-69(53-25-9-1-10-26-53,54-27-11-2-12-28-54)55-29-13-3-14-30-55)67(79)73-41-21-7-23-43-83-84-44-24-8-22-42-74-68(80)66(46-52-50-76-64-40-38-60(72)48-62(52)64)78-82-70(56-31-15-4-16-32-56,57-33-17-5-18-34-57)58-35-19-6-20-36-58/h1-6,9-20,25-40,47-50,75-76H,7-8,21-24,41-46H2,(H,73,79)(H,74,80)/b77-65+,78-66+
InChIKeySMNFJLLAKVDUBS-PRLGIMRLSA-N
MW1279.28 g/mol
LogP16.64
Rot. Bonds29

About (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide

(2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide (PubChem CID 71512865) has the molecular formula C70H66Br2N6O4S2 and a molecular weight of 1279.28 g/mol. Its IUPAC name is (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide
PubChem CID71512865
Molecular FormulaC70H66Br2N6O4S2
Molecular Weight1279.28 g/mol
Exact Mass1276.30
IUPAC Name(2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide
SMILESO=C(NCCCCCSSCCCCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)/C(Cc1c[nH]c2ccc(Br)cc12)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C70H66Br2N6O4S2/c71-59-37-39-63-61(47-59)51(49-75-63)45-65(77-81-69(53-25-9-1-10-26-53,54-27-11-2-12-28-54)55-29-13-3-14-30-55)67(79)73-41-21-7-23-43-83-84-44-24-8-22-42-74-68(80)66(46-52-50-76-64-40-38-60(72)48-62(52)64)78-82-70(56-31-15-4-16-32-56,57-33-17-5-18-34-57)58-35-19-6-20-36-58/h1-6,9-20,25-40,47-50,75-76H,7-8,21-24,41-46H2,(H,73,79)(H,74,80)/b77-65+,78-66+
InChIKeySMNFJLLAKVDUBS-PRLGIMRLSA-N
XLogP16.64
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.28
LogP ≤ 516.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid
CID 71514449
(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
CID 90898697
3-(5-bromo-1H-indol-3-yl)-N-(2-hydroxyethyl)-2-methyliminopropanamide
CID 59324195
(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid
CID 71513099
3-(5-bromo-1H-indol-3-yl)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methyliminopropanamide
CID 59324193
3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide
CID 89233953
(2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(4-methylsulfanylbutyl)propanamide;(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide;bis((2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide);(2E)-3-(6-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide;(2E)-3-(7-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide;(2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(5-methylsulfanylpentyl)propanamide;(2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(3-methylsulfanylpropyl)propanamide
CID 172980743
N-[3-[4-(3-aminopropoxy)butoxy]propyl]-2-(5-bromo-1H-indol-3-yl)acetamide
CID 20642760
(2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 24992505
5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
CID 43329853
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
CID 161121014
2-(6-bromo-1H-indol-3-yl)-N-[3-[10-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]decylamino]propyl]-2-oxoacetamide
CID 155519812

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide?
The IUPAC name of (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide (CID 71512865) is (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide.
What is the SMILES notation for (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide?
The canonical SMILES for (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide is O=C(NCCCCCSSCCCCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1)/C(Cc1c[nH]c2ccc(Br)cc12)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide?
The InChIKey is SMNFJLLAKVDUBS-PRLGIMRLSA-N. The full InChI is InChI=1S/C70H66Br2N6O4S2/c71-59-37-39-63-61(47-59)51(49-75-63)45-65(77-81-69(53-25-9-1-10-26-53,54-27-11-2-12-28-54)55-29-13-3-14-30-55)67(79)73-41-21-7-23-43-83-84-44-24-8-22-42-74-68(80)66(46-52-50-76-64-40-38-60(72)48-62(52)64)78-82-70(56-31-15-4-16-32-56,57-33-17-5-18-34-57)58-35-19-6-20-36-58/h1-6,9-20,25-40,47-50,75-76H,7-8,21-24,41-46H2,(H,73,79)(H,74,80)/b77-65+,78-66+.
What are the key properties of (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide?
(2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide has a molecular weight of 1279.28 g/mol, XLogP of 16.64, 29 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide is sourced from PubChem (CID 71512865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).