2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid

C22H28N14O5 — CID 58403796

IUPAC2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid
SMILESNCCN(CC(=O)NCCN(CC(=O)O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C22H28N14O5/c23-1-3-33(14(38)6-35-11-31-17-19(24)27-9-29-21(17)35)5-13(37)26-2-4-34(8-16(40)41)15(39)7-36-12-32-18-20(25)28-10-30-22(18)36/h9-12H,1-8,23H2,(H,26,37)(H,40,41)(H2,24,27,29)(H2,25,28,30)
InChIKeyFGTOVUIKFLOKRG-UHFFFAOYSA-N
MW568.56 g/mol
LogP-3.35
Rot. Bonds13

About 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid

2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid (PubChem CID 58403796) has the molecular formula C22H28N14O5 and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid
PubChem CID58403796
Molecular FormulaC22H28N14O5
Molecular Weight568.56 g/mol
Exact Mass568.24
IUPAC Name2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid
SMILESNCCN(CC(=O)NCCN(CC(=O)O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(N)ncnc21
InChIInChI=1S/C22H28N14O5/c23-1-3-33(14(38)6-35-11-31-17-19(24)27-9-29-21(17)35)5-13(37)26-2-4-34(8-16(40)41)15(39)7-36-12-32-18-20(25)28-10-30-22(18)36/h9-12H,1-8,23H2,(H,26,37)(H,40,41)(H2,24,27,29)(H2,25,28,30)
InChIKeyFGTOVUIKFLOKRG-UHFFFAOYSA-N
XLogP-3.35
TPSA272.28 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 5-3.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-(2-oxobutyl)acetamide;tetrakis(N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-(2-oxopropyl)acetamide)
CID 159289432
N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-2-(4-amino-2-oxopyrimidin-1-yl)-N-(2-oxoethyl)acetamide
CID 155359347
N-(2-aminoethyl)-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-(2-oxobutyl)amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide
CID 174352182
N-(2-aminoethyl)-N-[2-[2-[(2-amino-2-oxoethyl)-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(2-amino-6-oxo-1H-purin-9-yl)acetamide
CID 137125275
2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid
CID 21106019
N-(2-aminoethyl)-2-(6-aminopurin-9-yl)-N-[2-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethylamino]-2-oxoethyl]acetamide
CID 44589067
N-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-2-(4-amino-2-oxopyrimidin-1-yl)-N-[2-[2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-(2-oxoethyl)amino]ethylamino]-2-oxoethyl]acetamide
CID 136734848
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
2-[[2-(6-aminopurin-9-yl)acetyl]amino]ethylazanium
CID 4184659
2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-aminoacetyl)amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]acetic acid
CID 52950076
2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[(2-aminoacetyl)amino]ethyl-[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]acetic acid
CID 52944123
N-(2-aminoethyl)-N-[2-[2-[[2-[2-[[2-[2-[(2-amino-2-oxoethyl)-[2-(6-aminopurin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 139212741

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid (CID 58403796) is 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid is NCCN(CC(=O)NCCN(CC(=O)O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(N)ncnc21.
What is the InChIKey of 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid?
The InChIKey is FGTOVUIKFLOKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N14O5/c23-1-3-33(14(38)6-35-11-31-17-19(24)27-9-29-21(17)35)5-13(37)26-2-4-34(8-16(40)41)15(39)7-36-12-32-18-20(25)28-10-30-22(18)36/h9-12H,1-8,23H2,(H,26,37)(H,40,41)(H2,24,27,29)(H2,25,28,30).
What are the key properties of 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid?
2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid has a molecular weight of 568.56 g/mol, XLogP of -3.35, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 58403796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).