N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide

C28H32N8O6 — CID 22851632

IUPACN-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide
SMILESNCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2)cc1
InChIInChI=1S/C28H32N8O6/c29-9-10-31-21(37)11-16-1-5-18(6-2-16)35-22(38)12-17-3-7-19(8-4-17)41-13-20-24(39)25(40)28(42-20)36-15-34-23-26(30)32-14-33-27(23)36/h1-8,14-15,20,24-25,28,39-40H,9-13,29H2,(H,31,37)(H,35,38)(H2,30,32,33)/t20-,24-,25-,28-/m1/s1
InChIKeyRLOMSPOYAWBRNU-QZHHGCDDSA-N
MW576.61 g/mol
LogP-0.09
Rot. Bonds11

About N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide

N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide (PubChem CID 22851632) has the molecular formula C28H32N8O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide
PubChem CID22851632
Molecular FormulaC28H32N8O6
Molecular Weight576.61 g/mol
Exact Mass576.24
IUPAC NameN-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide
SMILESNCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2)cc1
InChIInChI=1S/C28H32N8O6/c29-9-10-31-21(37)11-16-1-5-18(6-2-16)35-22(38)12-17-3-7-19(8-4-17)41-13-20-24(39)25(40)28(42-20)36-15-34-23-26(30)32-14-33-27(23)36/h1-8,14-15,20,24-25,28,39-40H,9-13,29H2,(H,31,37)(H,35,38)(H2,30,32,33)/t20-,24-,25-,28-/m1/s1
InChIKeyRLOMSPOYAWBRNU-QZHHGCDDSA-N
XLogP-0.09
TPSA212.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 5-0.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide with MolForge

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Related Compounds

N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide
CID 130228092
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
CID 131877550
CID 131877550
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 10902503
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N'-methylpropane-1,3-diamine
CID 67827993
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 5-amino-4-oxopentanoate
CID 25195267
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
CID 172640163
CID 172640163

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide?
The IUPAC name of N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide (CID 22851632) is N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide is NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2)cc1.
What is the InChIKey of N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide?
The InChIKey is RLOMSPOYAWBRNU-QZHHGCDDSA-N. The full InChI is InChI=1S/C28H32N8O6/c29-9-10-31-21(37)11-16-1-5-18(6-2-16)35-22(38)12-17-3-7-19(8-4-17)41-13-20-24(39)25(40)28(42-20)36-15-34-23-26(30)32-14-33-27(23)36/h1-8,14-15,20,24-25,28,39-40H,9-13,29H2,(H,31,37)(H,35,38)(H2,30,32,33)/t20-,24-,25-,28-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide?
N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide has a molecular weight of 576.61 g/mol, XLogP of -0.09, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-[[2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]acetyl]amino]phenyl]acetamide is sourced from PubChem (CID 22851632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).