[4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate

C31H38N10O4 — CID 155112843

IUPAC[4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)OCc3ccc(NC)cc3)C3CCC3)c2n1
InChIInChI=1S/C31H38N10O4/c1-3-4-16-44-29-35-27(32)26-28(36-29)40(30(42)34-26)18-21-10-13-25-24(17-21)37-38-41(25)15-14-39(23-6-5-7-23)31(43)45-19-20-8-11-22(33-2)12-9-20/h8-13,17,23,33H,3-7,14-16,18-19H2,1-2H3,(H,34,42)(H2,32,35,36)
InChIKeyCUWPKGFZMVSZFU-UHFFFAOYSA-N
MW614.71 g/mol
LogP3.91
Rot. Bonds13

About [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate

[4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate (PubChem CID 155112843) has the molecular formula C31H38N10O4 and a molecular weight of 614.71 g/mol. Its IUPAC name is [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate.

Molecular Properties

Compound Name[4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate
PubChem CID155112843
Molecular FormulaC31H38N10O4
Molecular Weight614.71 g/mol
Exact Mass614.31
IUPAC Name[4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)OCc3ccc(NC)cc3)C3CCC3)c2n1
InChIInChI=1S/C31H38N10O4/c1-3-4-16-44-29-35-27(32)26-28(36-29)40(30(42)34-26)18-21-10-13-25-24(17-21)37-38-41(25)15-14-39(23-6-5-7-23)31(43)45-19-20-8-11-22(33-2)12-9-20/h8-13,17,23,33H,3-7,14-16,18-19H2,1-2H3,(H,34,42)(H2,32,35,36)
InChIKeyCUWPKGFZMVSZFU-UHFFFAOYSA-N
XLogP3.91
TPSA171.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The IUPAC name of [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate (CID 155112843) is [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate.
What is the SMILES notation for [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The canonical SMILES for [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)OCc3ccc(NC)cc3)C3CCC3)c2n1.
What is the InChIKey of [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The InChIKey is CUWPKGFZMVSZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N10O4/c1-3-4-16-44-29-35-27(32)26-28(36-29)40(30(42)34-26)18-21-10-13-25-24(17-21)37-38-41(25)15-14-39(23-6-5-7-23)31(43)45-19-20-8-11-22(33-2)12-9-20/h8-13,17,23,33H,3-7,14-16,18-19H2,1-2H3,(H,34,42)(H2,32,35,36).
What are the key properties of [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?
[4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate has a molecular weight of 614.71 g/mol, XLogP of 3.91, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 155112843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).