2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide

C29H45N9O8S — CID 177078031

IUPAC2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide
SMILESNCCOCCOCCCCCCN(CC1(n2cnc3c(N)ncnc32)OCC(O)C1O)S(=O)(=O)NC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C29H45N9O8S/c30-10-13-45-15-14-44-12-7-2-1-6-11-37(47(42,43)36-28(41)22(31)16-21-8-4-3-5-9-21)18-29(25(40)23(39)17-46-29)38-20-35-24-26(32)33-19-34-27(24)38/h3-5,8-9,19-20,22-23,25,39-40H,1-2,6-7,10-18,30-31H2,(H,36,41)(H2,32,33,34)
InChIKeySSXCHCIWTSUVCT-UHFFFAOYSA-N
MW679.80 g/mol
LogP-1.40
Rot. Bonds20

About 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide

2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide (PubChem CID 177078031) has the molecular formula C29H45N9O8S and a molecular weight of 679.80 g/mol. Its IUPAC name is 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide
PubChem CID177078031
Molecular FormulaC29H45N9O8S
Molecular Weight679.80 g/mol
Exact Mass679.31
IUPAC Name2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide
SMILESNCCOCCOCCCCCCN(CC1(n2cnc3c(N)ncnc32)OCC(O)C1O)S(=O)(=O)NC(=O)C(N)Cc1ccccc1
InChIInChI=1S/C29H45N9O8S/c30-10-13-45-15-14-44-12-7-2-1-6-11-37(47(42,43)36-28(41)22(31)16-21-8-4-3-5-9-21)18-29(25(40)23(39)17-46-29)38-20-35-24-26(32)33-19-34-27(24)38/h3-5,8-9,19-20,22-23,25,39-40H,1-2,6-7,10-18,30-31H2,(H,36,41)(H2,32,33,34)
InChIKeySSXCHCIWTSUVCT-UHFFFAOYSA-N
XLogP-1.40
TPSA256.29 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-cyclopropylsulfonyl-3-phenylpropanamide
CID 103308493
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-benzyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67643724
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900
(2S)-2-amino-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 102086048
(2S,3S,4S)-2-(aminomethyl)-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 91509236
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(2,2-diphenylethyl)-5-methyloxolane-3,4-diol
CID 70401201
(2R)-2-amino-N-[4-(2-methoxyethoxy)butyl]-3-phenylpropanamide
CID 103796209
[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 45265908
benzyl N-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamoyl]carbamate
CID 18665945
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164882070

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide?
The IUPAC name of 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide (CID 177078031) is 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide.
What is the SMILES notation for 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide?
The canonical SMILES for 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide is NCCOCCOCCCCCCN(CC1(n2cnc3c(N)ncnc32)OCC(O)C1O)S(=O)(=O)NC(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide?
The InChIKey is SSXCHCIWTSUVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N9O8S/c30-10-13-45-15-14-44-12-7-2-1-6-11-37(47(42,43)36-28(41)22(31)16-21-8-4-3-5-9-21)18-29(25(40)23(39)17-46-29)38-20-35-24-26(32)33-19-34-27(24)38/h3-5,8-9,19-20,22-23,25,39-40H,1-2,6-7,10-18,30-31H2,(H,36,41)(H2,32,33,34).
What are the key properties of 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide?
2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide has a molecular weight of 679.80 g/mol, XLogP of -1.40, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[6-[2-(2-aminoethoxy)ethoxy]hexyl-[[2-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]sulfamoyl]-3-phenylpropanamide is sourced from PubChem (CID 177078031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).