N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide

C35H53N13O9 — CID 175134359

IUPACN-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCN=[N+]=[N-])C(C)C)cc3)c2n1
InChIInChI=1S/C35H53N13O9/c1-4-5-14-57-34-45-29(36)28-30(46-34)48(35(53)44-28)20-23-8-10-24(11-9-23)41-31(50)25(7-6-12-39-33(37)52)42-32(51)27(22(2)3)43-26(49)21-56-19-18-55-17-16-54-15-13-40-47-38/h8-11,22,25,27H,4-7,12-21H2,1-3H3,(H,41,50)(H,42,51)(H,43,49)(H,44,53)(H2,36,45,46)(H3,37,39,52)
InChIKeyVGMRFVKPYYDLLZ-UHFFFAOYSA-N
MW799.89 g/mol
LogP1.30
Rot. Bonds27

About N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide

N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide (PubChem CID 175134359) has the molecular formula C35H53N13O9 and a molecular weight of 799.89 g/mol. Its IUPAC name is N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide.

Molecular Properties

Compound NameN-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
PubChem CID175134359
Molecular FormulaC35H53N13O9
Molecular Weight799.89 g/mol
Exact Mass799.41
IUPAC NameN-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCN=[N+]=[N-])C(C)C)cc3)c2n1
InChIInChI=1S/C35H53N13O9/c1-4-5-14-57-34-45-29(36)28-30(46-34)48(35(53)44-28)20-23-8-10-24(11-9-23)41-31(50)25(7-6-12-39-33(37)52)42-32(51)27(22(2)3)43-26(49)21-56-19-18-55-17-16-54-15-13-40-47-38/h8-11,22,25,27H,4-7,12-21H2,1-3H3,(H,41,50)(H,42,51)(H,43,49)(H,44,53)(H2,36,45,46)(H3,37,39,52)
InChIKeyVGMRFVKPYYDLLZ-UHFFFAOYSA-N
XLogP1.30
TPSA317.69 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.89
LogP ≤ 51.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2S)-1-[[(2S)-1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 172699236
2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-(4-methylphenyl)pentanamide
CID 175176583
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methylcarbamic acid
CID 175146843
1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
CID 158389294
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[[4-[(6-amino-2-ethoxy-8-oxo-7H-purin-9-yl)methyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate
CID 170741682
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
2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[3-[5-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)pentylamino]-3-oxopropyl]phenyl]pentanamide
CID 164828677
6-amino-2-butoxy-9-[(4-isocyanatophenyl)methyl]-7H-purin-8-one;1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
CID 159967006
(2S)-2-[[(2S)-2-(5-azidopentanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167506258
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 168782540
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide
CID 169013535
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 N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide?
The IUPAC name of N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide (CID 175134359) is N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide.
What is the SMILES notation for N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide?
The canonical SMILES for N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)COCCOCCOCCN=[N+]=[N-])C(C)C)cc3)c2n1.
What is the InChIKey of N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide?
The InChIKey is VGMRFVKPYYDLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N13O9/c1-4-5-14-57-34-45-29(36)28-30(46-34)48(35(53)44-28)20-23-8-10-24(11-9-23)41-31(50)25(7-6-12-39-33(37)52)42-32(51)27(22(2)3)43-26(49)21-56-19-18-55-17-16-54-15-13-40-47-38/h8-11,22,25,27H,4-7,12-21H2,1-3H3,(H,41,50)(H,42,51)(H,43,49)(H,44,53)(H2,36,45,46)(H3,37,39,52).
What are the key properties of N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide?
N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide has a molecular weight of 799.89 g/mol, XLogP of 1.30, 27 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide is sourced from PubChem (CID 175134359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).