3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide

C40H50N8O5 — CID 11828680

IUPAC3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide
SMILESCCCCN(CCCC)c1ccc(C(=O)NC[C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)ncnc43)[C@H](O)[C@@H]2O)cc1NC(=O)CCC
InChIInChI=1S/C40H50N8O5/c1-4-7-19-47(20-8-5-2)31-18-17-27(21-30(31)46-33(49)12-6-3)39(52)42-23-32-35(50)36(51)40(53-32)48-25-45-34-37(43-24-44-38(34)48)41-22-28-15-11-14-26-13-9-10-16-29(26)28/h9-11,13-18,21,24-25,32,35-36,40,50-51H,4-8,12,19-20,22-23H2,1-3H3,(H,42,52)(H,46,49)(H,41,43,44)/t32-,35-,36-,40-/m1/s1
InChIKeyBCKRJZYASFMTJP-CKODAUBMSA-N
MW722.89 g/mol
LogP5.79
Rot. Bonds17

About 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide

3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide (PubChem CID 11828680) has the molecular formula C40H50N8O5 and a molecular weight of 722.89 g/mol. Its IUPAC name is 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide
PubChem CID11828680
Molecular FormulaC40H50N8O5
Molecular Weight722.89 g/mol
Exact Mass722.39
IUPAC Name3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide
SMILESCCCCN(CCCC)c1ccc(C(=O)NC[C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)ncnc43)[C@H](O)[C@@H]2O)cc1NC(=O)CCC
InChIInChI=1S/C40H50N8O5/c1-4-7-19-47(20-8-5-2)31-18-17-27(21-30(31)46-33(49)12-6-3)39(52)42-23-32-35(50)36(51)40(53-32)48-25-45-34-37(43-24-44-38(34)48)41-22-28-15-11-14-26-13-9-10-16-29(26)28/h9-11,13-18,21,24-25,32,35-36,40,50-51H,4-8,12,19-20,22-23H2,1-3H3,(H,42,52)(H,46,49)(H,41,43,44)/t32-,35-,36-,40-/m1/s1
InChIKeyBCKRJZYASFMTJP-CKODAUBMSA-N
XLogP5.79
TPSA166.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide 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-(cyclopentylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitrobenzamide
CID 11734889
N-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide
CID 46875283
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 11017659
4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide
CID 11071465
N-[4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3,5-dimethoxybenzamide
CID 3250246
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
CID 51361630
4-(cyclopropylamino)-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]-3-nitrobenzamide
CID 10393959
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 89211978
[(2R,3S,4R,5R)-5-[6-[(2,3-dimethylphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54576689
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide (CID 11828680) is 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide is CCCCN(CCCC)c1ccc(C(=O)NC[C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)ncnc43)[C@H](O)[C@@H]2O)cc1NC(=O)CCC.
What is the InChIKey of 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide?
The InChIKey is BCKRJZYASFMTJP-CKODAUBMSA-N. The full InChI is InChI=1S/C40H50N8O5/c1-4-7-19-47(20-8-5-2)31-18-17-27(21-30(31)46-33(49)12-6-3)39(52)42-23-32-35(50)36(51)40(53-32)48-25-45-34-37(43-24-44-38(34)48)41-22-28-15-11-14-26-13-9-10-16-29(26)28/h9-11,13-18,21,24-25,32,35-36,40,50-51H,4-8,12,19-20,22-23H2,1-3H3,(H,42,52)(H,46,49)(H,41,43,44)/t32-,35-,36-,40-/m1/s1.
What are the key properties of 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide?
3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide has a molecular weight of 722.89 g/mol, XLogP of 5.79, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-4-(dibutylamino)-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 11828680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).