N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide

C88H155N15O21 — CID 170241623

IUPACN-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@H](CCCCNC(=O)CCCC(=O)NCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)NC(C)(C)CCOC(C)(C)C)(COCCC(=O)NC(C)(C)CCOC(C)(C)C)COCCC(=O)NC(C)(C)CCOC(C)(C)C)NC(=O)CON)CC4)cc3)c2n1
InChIInChI=1S/C88H155N15O21/c1-17-18-44-120-80-96-77(89)76-78(97-80)103(81(112)95-76)60-67-27-25-66(26-28-67)59-102-42-30-65(31-43-102)29-40-93-79(111)68(94-75(110)61-124-90)22-19-20-39-91-69(104)23-21-24-70(105)92-41-52-114-54-56-116-58-57-115-55-53-113-45-32-74(109)101-88(62-117-46-33-71(106)98-85(11,12)36-49-121-82(2,3)4,63-118-47-34-72(107)99-86(13,14)37-50-122-83(5,6)7)64-119-48-35-73(108)100-87(15,16)38-51-123-84(8,9)10/h25-28,65,68H,17-24,29-64,90H2,1-16H3,(H,91,104)(H,92,105)(H,93,111)(H,94,110)(H,95,112)(H,98,106)(H,99,107)(H,100,108)(H,101,109)(H2,89,96,97)/t68-/m0/s1
InChIKeyBGIMVJLXGZBOFW-JCXMEWFRSA-N
MW1759.29 g/mol
LogP6.43
Rot. Bonds67

About N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide

N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 170241623) has the molecular formula C88H155N15O21 and a molecular weight of 1759.29 g/mol. Its IUPAC name is N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

Compound NameN-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide
PubChem CID170241623
Molecular FormulaC88H155N15O21
Molecular Weight1759.29 g/mol
Exact Mass1758.15
IUPAC NameN-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@H](CCCCNC(=O)CCCC(=O)NCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)NC(C)(C)CCOC(C)(C)C)(COCCC(=O)NC(C)(C)CCOC(C)(C)C)COCCC(=O)NC(C)(C)CCOC(C)(C)C)NC(=O)CON)CC4)cc3)c2n1
InChIInChI=1S/C88H155N15O21/c1-17-18-44-120-80-96-77(89)76-78(97-80)103(81(112)95-76)60-67-27-25-66(26-28-67)59-102-42-30-65(31-43-102)29-40-93-79(111)68(94-75(110)61-124-90)22-19-20-39-91-69(104)23-21-24-70(105)92-41-52-114-54-56-116-58-57-115-55-53-113-45-32-74(109)101-88(62-117-46-33-71(106)98-85(11,12)36-49-121-82(2,3)4,63-118-47-34-72(107)99-86(13,14)37-50-122-83(5,6)7)64-119-48-35-73(108)100-87(15,16)38-51-123-84(8,9)10/h25-28,65,68H,17-24,29-64,90H2,1-16H3,(H,91,104)(H,92,105)(H,93,111)(H,94,110)(H,95,112)(H,98,106)(H,99,107)(H,100,108)(H,101,109)(H2,89,96,97)/t68-/m0/s1
InChIKeyBGIMVJLXGZBOFW-JCXMEWFRSA-N
XLogP6.43
TPSA462.41 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds67
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001759.29
LogP ≤ 56.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide with MolForge

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Related Compounds

(2S)-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-6-[(2-aminooxyacetyl)amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
CID 169075567
N-[(2S)-1-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-6-[(2-aminooxyacetyl)amino]-1-oxohexan-2-yl]octanamide
CID 162737133
2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;2-aminooxy-N-butylacetamide
CID 162737260
N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
CID 162737117
butyl N-[9-[[4-[[4-[2-[(2-aminooxyacetyl)amino]ethyl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-8-oxo-7H-purin-6-yl]carbamate
CID 162737149
2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline
CID 162737219
5-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]pyrazine-2-carboxamide
CID 162737193
(2S)-2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-[4-[[4-(aminooxymethyl)triazol-1-yl]methyl]phenyl]propanamide
CID 169002266
N-[4-[[[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethoxy]methyl]phenyl]-2-[[2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-5-(carbamoylamino)pentanamide
CID 178057756
4-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-methoxybenzamide
CID 162390747
[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 169002253
tert-butyl N-[2-[1-[[4-[[2-butoxy-6-(butoxycarbonylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]piperidin-4-yl]ethyl]carbamate
CID 162737130

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide?
The IUPAC name of N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide (CID 170241623) is N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide.
What is the SMILES notation for N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide?
The canonical SMILES for N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@H](CCCCNC(=O)CCCC(=O)NCCOCCOCCOCCOCCC(=O)NC(COCCC(=O)NC(C)(C)CCOC(C)(C)C)(COCCC(=O)NC(C)(C)CCOC(C)(C)C)COCCC(=O)NC(C)(C)CCOC(C)(C)C)NC(=O)CON)CC4)cc3)c2n1.
What is the InChIKey of N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide?
The InChIKey is BGIMVJLXGZBOFW-JCXMEWFRSA-N. The full InChI is InChI=1S/C88H155N15O21/c1-17-18-44-120-80-96-77(89)76-78(97-80)103(81(112)95-76)60-67-27-25-66(26-28-67)59-102-42-30-65(31-43-102)29-40-93-79(111)68(94-75(110)61-124-90)22-19-20-39-91-69(104)23-21-24-70(105)92-41-52-114-54-56-116-58-57-115-55-53-113-45-32-74(109)101-88(62-117-46-33-71(106)98-85(11,12)36-49-121-82(2,3)4,63-118-47-34-72(107)99-86(13,14)37-50-122-83(5,6)7)64-119-48-35-73(108)100-87(15,16)38-51-123-84(8,9)10/h25-28,65,68H,17-24,29-64,90H2,1-16H3,(H,91,104)(H,92,105)(H,93,111)(H,94,110)(H,95,112)(H,98,106)(H,99,107)(H,100,108)(H,101,109)(H2,89,96,97)/t68-/m0/s1.
What are the key properties of N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide?
N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 1759.29 g/mol, XLogP of 6.43, 67 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-5-[(2-aminooxyacetyl)amino]-6-oxohexyl]-N'-[2-[2-[2-[2-[3-[[1,3-bis[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 170241623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).