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

C40H64N10O6 — CID 162737133

IUPACN-[(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
SMILESCCCCCCCC(=O)N[C@@H](CCCCNC(=O)CON)C(=O)NCCC1CCN(Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(OCCCC)nc43)cc2)CC1
InChIInChI=1S/C40H64N10O6/c1-3-5-7-8-9-13-33(51)45-32(12-10-11-21-43-34(52)28-56-42)38(53)44-22-18-29-19-23-49(24-20-29)26-30-14-16-31(17-15-30)27-50-37-35(46-40(50)54)36(41)47-39(48-37)55-25-6-4-2/h14-17,29,32H,3-13,18-28,42H2,1-2H3,(H,43,52)(H,44,53)(H,45,51)(H,46,54)(H2,41,47,48)/t32-/m0/s1
InChIKeyQOLZDLIZJYTPGJ-YTTGMZPUSA-N
MW781.02 g/mol
LogP3.67
Rot. Bonds26

About 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

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 (PubChem CID 162737133) has the molecular formula C40H64N10O6 and a molecular weight of 781.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID162737133
Molecular FormulaC40H64N10O6
Molecular Weight781.02 g/mol
Exact Mass780.50
IUPAC NameN-[(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
SMILESCCCCCCCC(=O)N[C@@H](CCCCNC(=O)CON)C(=O)NCCC1CCN(Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(OCCCC)nc43)cc2)CC1
InChIInChI=1S/C40H64N10O6/c1-3-5-7-8-9-13-33(51)45-32(12-10-11-21-43-34(52)28-56-42)38(53)44-22-18-29-19-23-49(24-20-29)26-30-14-16-31(17-15-30)27-50-37-35(46-40(50)54)36(41)47-39(48-37)55-25-6-4-2/h14-17,29,32H,3-13,18-28,42H2,1-2H3,(H,43,52)(H,44,53)(H,45,51)(H,46,54)(H2,41,47,48)/t32-/m0/s1
InChIKeyQOLZDLIZJYTPGJ-YTTGMZPUSA-N
XLogP3.67
TPSA224.61 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)N[C@@H](CCCCNC(=O)CON)C(=O)NCCC1CCN(Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(OCCCC)nc43)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is QOLZDLIZJYTPGJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H64N10O6/c1-3-5-7-8-9-13-33(51)45-32(12-10-11-21-43-34(52)28-56-42)38(53)44-22-18-29-19-23-49(24-20-29)26-30-14-16-31(17-15-30)27-50-37-35(46-40(50)54)36(41)47-39(48-37)55-25-6-4-2/h14-17,29,32H,3-13,18-28,42H2,1-2H3,(H,43,52)(H,44,53)(H,45,51)(H,46,54)(H2,41,47,48)/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 781.02 g/mol, XLogP of 3.67, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162737133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).