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

C22H29N15O6 — CID 137125275

About 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

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 (PubChem CID 137125275) has the molecular formula C22H29N15O6 and a molecular weight of 599.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137125275
• Molecular Formula: C22H29N15O6
• Molecular Weight: 599.57 g/mol
• Exact Mass: 599.24
• IUPAC Name: 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
• SMILES: NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C22H29N15O6/c23-1-3-34(13(40)7-36-9-28-15-17(36)30-21(25)32-19(15)42)6-12(39)27-2-4-35(5-11(24)38)14(41)8-37-10-29-16-18(37)31-22(26)33-20(16)43/h9-10H,1-8,23H2,(H2,24,38)(H,27,39)(H3,25,30,32,42)(H3,26,31,33,43)
• InChIKey: PTMTWPYLYVIEDO-UHFFFAOYSA-N
• XLogP: -5.37
• TPSA: 318.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 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?

The InChIKey is PTMTWPYLYVIEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N15O6/c23-1-3-34(13(40)7-36-9-28-15-17(36)30-21(25)32-19(15)42)6-12(39)27-2-4-35(5-11(24)38)14(41)8-37-10-29-16-18(37)31-22(26)33-20(16)43/h9-10H,1-8,23H2,(H2,24,38)(H,27,39)(H3,25,30,32,42)(H3,26,31,33,43).

What are the key properties of 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?

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 has a molecular weight of 599.57 g/mol, XLogP of -5.37, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137125275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).