3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide

C100H178N14O26S — CID 101214947

IUPAC3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NC(COCCC(=O)NC(COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(C)(C)C)COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(C)(C)C)COCCC(=O)NC(C)(C)C)COCCC(=O)NC(COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(C)(C)C)COCCC(=O)NC(C)(C)C)cccc12
InChIInChI=1S/C100H178N14O26S/c1-88(2,3)101-76(115)36-48-129-60-97(61-130-49-37-77(116)102-89(4,5)6,62-131-50-38-78(117)103-90(7,8)9)110-85(124)45-57-138-69-100(113-141(127,128)75-35-31-32-72-73(75)33-30-34-74(72)114(28)29,70-139-58-46-86(125)111-98(63-132-51-39-79(118)104-91(10,11)12,64-133-52-40-80(119)105-92(13,14)15)65-134-53-41-81(120)106-93(16,17)18)71-140-59-47-87(126)112-99(66-135-54-42-82(121)107-94(19,20)21,67-136-55-43-83(122)108-95(22,23)24)68-137-56-44-84(123)109-96(25,26)27/h30-35,113H,36-71H2,1-29H3,(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,126)
InChIKeyHYDMVKJMQAFFFO-UHFFFAOYSA-N
MW2024.66 g/mol
LogP6.60
Rot. Bonds67

About 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide

3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide (PubChem CID 101214947) has the molecular formula C100H178N14O26S and a molecular weight of 2024.66 g/mol. Its IUPAC name is 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide
PubChem CID101214947
Molecular FormulaC100H178N14O26S
Molecular Weight2024.66 g/mol
Exact Mass2023.28
IUPAC Name3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide
SMILESCN(C)c1cccc2c(S(=O)(=O)NC(COCCC(=O)NC(COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(C)(C)C)COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(C)(C)C)COCCC(=O)NC(C)(C)C)COCCC(=O)NC(COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(C)(C)C)COCCC(=O)NC(C)(C)C)cccc12
InChIInChI=1S/C100H178N14O26S/c1-88(2,3)101-76(115)36-48-129-60-97(61-130-49-37-77(116)102-89(4,5)6,62-131-50-38-78(117)103-90(7,8)9)110-85(124)45-57-138-69-100(113-141(127,128)75-35-31-32-72-73(75)33-30-34-74(72)114(28)29,70-139-58-46-86(125)111-98(63-132-51-39-79(118)104-91(10,11)12,64-133-52-40-80(119)105-92(13,14)15)65-134-53-41-81(120)106-93(16,17)18)71-140-59-47-87(126)112-99(66-135-54-42-82(121)107-94(19,20)21,67-136-55-43-83(122)108-95(22,23)24)68-137-56-44-84(123)109-96(25,26)27/h30-35,113H,36-71H2,1-29H3,(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,126)
InChIKeyHYDMVKJMQAFFFO-UHFFFAOYSA-N
XLogP6.60
TPSA509.37 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds67
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002024.66
LogP ≤ 56.60
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide with MolForge

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Related Compounds

N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 155460184
[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino] 2,2,2-trifluoroacetate
CID 137395408
N-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]-2-methoxyacetamide
CID 23378485
4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzoic acid
CID 15839021
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
N-[2-(2-aminooxyethoxy)ethoxy]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 10970664
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]oxyethyl-trimethylazanium
CID 162767504
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
propan-2-yl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetate
CID 3852604

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide?
The IUPAC name of 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide (CID 101214947) is 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide.
What is the SMILES notation for 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide?
The canonical SMILES for 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide is CN(C)c1cccc2c(S(=O)(=O)NC(COCCC(=O)NC(COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(C)(C)C)COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(C)(C)C)COCCC(=O)NC(C)(C)C)COCCC(=O)NC(COCCC(=O)NC(C)(C)C)(COCCC(=O)NC(C)(C)C)COCCC(=O)NC(C)(C)C)cccc12.
What is the InChIKey of 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide?
The InChIKey is HYDMVKJMQAFFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H178N14O26S/c1-88(2,3)101-76(115)36-48-129-60-97(61-130-49-37-77(116)102-89(4,5)6,62-131-50-38-78(117)103-90(7,8)9)110-85(124)45-57-138-69-100(113-141(127,128)75-35-31-32-72-73(75)33-30-34-74(72)114(28)29,70-139-58-46-86(125)111-98(63-132-51-39-79(118)104-91(10,11)12,64-133-52-40-80(119)105-92(13,14)15)65-134-53-41-81(120)106-93(16,17)18)71-140-59-47-87(126)112-99(66-135-54-42-82(121)107-94(19,20)21,67-136-55-43-83(122)108-95(22,23)24)68-137-56-44-84(123)109-96(25,26)27/h30-35,113H,36-71H2,1-29H3,(H,101,115)(H,102,116)(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,126).
What are the key properties of 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide?
3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide has a molecular weight of 2024.66 g/mol, XLogP of 6.60, 67 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[3-[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propoxy]propanoylamino]-3-[3-(tert-butylamino)-3-oxopropoxy]-2-[[3-(tert-butylamino)-3-oxopropoxy]methyl]propoxy]-N-tert-butylpropanamide is sourced from PubChem (CID 101214947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).