(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

C58H100N10O18 — CID 169075567

IUPAC(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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@H](CCCCNC(=O)CON)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC4)cc3)c2n1
InChIInChI=1S/C58H100N10O18/c1-3-4-20-85-57-65-54(59)53-55(66-57)68(58(72)64-53)45-49-10-8-48(9-11-49)44-67-18-13-47(14-19-67)12-17-62-56(71)50(7-5-6-16-61-52(70)46-86-60)63-51(69)15-21-74-24-25-76-28-29-78-32-33-80-36-37-82-40-41-84-43-42-83-39-38-81-35-34-79-31-30-77-27-26-75-23-22-73-2/h8-11,47,50H,3-7,12-46,60H2,1-2H3,(H,61,70)(H,62,71)(H,63,69)(H,64,72)(H2,59,65,66)/t50-/m0/s1
InChIKeyHWPKADKWQGDIBB-DPDRHGIRSA-N
MW1225.49 g/mol
LogP1.53
Rot. Bonds56

About (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

(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 (PubChem CID 169075567) has the molecular formula C58H100N10O18 and a molecular weight of 1225.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169075567
Molecular FormulaC58H100N10O18
Molecular Weight1225.49 g/mol
Exact Mass1224.72
IUPAC Name(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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@H](CCCCNC(=O)CON)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC4)cc3)c2n1
InChIInChI=1S/C58H100N10O18/c1-3-4-20-85-57-65-54(59)53-55(66-57)68(58(72)64-53)45-49-10-8-48(9-11-49)44-67-18-13-47(14-19-67)12-17-62-56(71)50(7-5-6-16-61-52(70)46-86-60)63-51(69)15-21-74-24-25-76-28-29-78-32-33-80-36-37-82-40-41-84-43-42-83-39-38-81-35-34-79-31-30-77-27-26-75-23-22-73-2/h8-11,47,50H,3-7,12-46,60H2,1-2H3,(H,61,70)(H,62,71)(H,63,69)(H,64,72)(H2,59,65,66)/t50-/m0/s1
InChIKeyHWPKADKWQGDIBB-DPDRHGIRSA-N
XLogP1.53
TPSA335.37 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds56
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.49
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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-[(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
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
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
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
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
[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
(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
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)[C@H](CCCCNC(=O)CON)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CC4)cc3)c2n1.
What is the InChIKey of (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?
The InChIKey is HWPKADKWQGDIBB-DPDRHGIRSA-N. The full InChI is InChI=1S/C58H100N10O18/c1-3-4-20-85-57-65-54(59)53-55(66-57)68(58(72)64-53)45-49-10-8-48(9-11-49)44-67-18-13-47(14-19-67)12-17-62-56(71)50(7-5-6-16-61-52(70)46-86-60)63-51(69)15-21-74-24-25-76-28-29-78-32-33-80-36-37-82-40-41-84-43-42-83-39-38-81-35-34-79-31-30-77-27-26-75-23-22-73-2/h8-11,47,50H,3-7,12-46,60H2,1-2H3,(H,61,70)(H,62,71)(H,63,69)(H,64,72)(H2,59,65,66)/t50-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1225.49 g/mol, XLogP of 1.53, 56 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169075567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).