tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate

C93H170N13O13P — CID 122591572

IUPACtert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)NCCCC[C@H](NCCCP(=O)(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3)c2n1
InChIInChI=1S/C93H170N13O13P/c1-21-22-55-98-86-102-82(94)81-83(103-86)106(87(110)101-81)68-77-49-51-78(52-50-77)84(108)100-67-80(107)96-56-24-23-48-79(85(109)97-57-33-62-104(89(112)118-92(15,16)17)60-25-26-61-105(90(113)119-93(18,19)20)63-34-58-99-88(111)117-91(12,13)14)95-59-35-66-120(114,115-64-53-75(10)46-31-44-73(8)42-29-40-71(6)38-27-36-69(2)3)116-65-54-76(11)47-32-45-74(9)43-30-41-72(7)39-28-37-70(4)5/h49-52,69-76,79,95H,21-48,53-68H2,1-20H3,(H,96,107)(H,97,109)(H,99,111)(H,100,108)(H,101,110)(H3,94,98,102,103)/t71?,72?,73?,74?,75?,76?,79-,120?/m0/s1
InChIKeyFKDZBOVKUZDCFH-BXAKBEGTSA-N
MW1709.43 g/mol
LogP20.16
Rot. Bonds65

About tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate

tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate (PubChem CID 122591572) has the molecular formula C93H170N13O13P and a molecular weight of 1709.43 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
PubChem CID122591572
Molecular FormulaC93H170N13O13P
Molecular Weight1709.43 g/mol
Exact Mass1708.28
IUPAC Nametert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)NCCCC[C@H](NCCCP(=O)(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3)c2n1
InChIInChI=1S/C93H170N13O13P/c1-21-22-55-98-86-102-82(94)81-83(103-86)106(87(110)101-81)68-77-49-51-78(52-50-77)84(108)100-67-80(107)96-56-24-23-48-79(85(109)97-57-33-62-104(89(112)118-92(15,16)17)60-25-26-61-105(90(113)119-93(18,19)20)63-34-58-99-88(111)117-91(12,13)14)95-59-35-66-120(114,115-64-53-75(10)46-31-44-73(8)42-29-40-71(6)38-27-36-69(2)3)116-65-54-76(11)47-32-45-74(9)43-30-41-72(7)39-28-37-70(4)5/h49-52,69-76,79,95H,21-48,53-68H2,1-20H3,(H,96,107)(H,97,109)(H,99,111)(H,100,108)(H,101,110)(H3,94,98,102,103)/t71?,72?,73?,74?,75?,76?,79-,120?/m0/s1
InChIKeyFKDZBOVKUZDCFH-BXAKBEGTSA-N
XLogP20.16
TPSA333.89 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds65
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001709.43
LogP ≤ 520.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate with MolForge

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Related Compounds

4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide
CID 161244019
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide
CID 158900111
tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 137414059
[3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 78321084
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide
CID 122591537
[2-acetyloxy-3-[(2R)-2-amino-3-[[(5S)-5-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]amino]-3-oxopropyl]sulfanylpropyl] acetate
CID 163848647
tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
CID 162737125
[(3S,8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate
CID 122591571
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 90352970
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate (CID 122591572) is tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)NCCCC[C@H](NCCCP(=O)(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc3)c2n1.
What is the InChIKey of tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate?
The InChIKey is FKDZBOVKUZDCFH-BXAKBEGTSA-N. The full InChI is InChI=1S/C93H170N13O13P/c1-21-22-55-98-86-102-82(94)81-83(103-86)106(87(110)101-81)68-77-49-51-78(52-50-77)84(108)100-67-80(107)96-56-24-23-48-79(85(109)97-57-33-62-104(89(112)118-92(15,16)17)60-25-26-61-105(90(113)119-93(18,19)20)63-34-58-99-88(111)117-91(12,13)14)95-59-35-66-120(114,115-64-53-75(10)46-31-44-73(8)42-29-40-71(6)38-27-36-69(2)3)116-65-54-76(11)47-32-45-74(9)43-30-41-72(7)39-28-37-70(4)5/h49-52,69-76,79,95H,21-48,53-68H2,1-20H3,(H,96,107)(H,97,109)(H,99,111)(H,100,108)(H,101,110)(H3,94,98,102,103)/t71?,72?,73?,74?,75?,76?,79-,120?/m0/s1.
What are the key properties of tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate?
tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate has a molecular weight of 1709.43 g/mol, XLogP of 20.16, 65 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S)-6-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]-2-[3-[bis(3,7,11,15-tetramethylhexadecoxy)phosphoryl]propylamino]hexanoyl]amino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate is sourced from PubChem (CID 122591572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).