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

C43H55N23O12 — CID 136734848

About 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

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 (PubChem CID 136734848) has the molecular formula C43H55N23O12 and a molecular weight of 1086.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 136734848
• Molecular Formula: C43H55N23O12
• Molecular Weight: 1086.06 g/mol
• Exact Mass: 1085.44
• IUPAC Name: 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
• SMILES: Cc1cn(CC(=O)N(CC=O)CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C43H55N23O12/c1-25-14-64(43(78)58-39(25)75)19-30(71)59(12-13-67)9-4-48-28(69)16-61(31(72)18-63-7-2-26(45)55-42(63)77)10-5-50-29(70)17-62(33(74)20-65-23-53-34-36(46)51-22-52-37(34)65)11-6-49-27(68)15-60(8-3-44)32(73)21-66-24-54-35-38(66)56-41(47)57-40(35)76/h2,7,13-14,22-24H,3-6,8-12,15-21,44H2,1H3,(H,48,69)(H,49,68)(H,50,70)(H2,45,55,77)(H2,46,51,52)(H,58,75,78)(H3,47,56,57,76)
• InChIKey: BLRIMQVUCCEAJW-UHFFFAOYSA-N
• XLogP: -8.36
• TPSA: 486.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.06
LogP ≤ 5	-8.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cn(CC(=O)N(CC=O)CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)c(=O)[nH]c1=O.

What is the InChIKey of 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?

The InChIKey is BLRIMQVUCCEAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N23O12/c1-25-14-64(43(78)58-39(25)75)19-30(71)59(12-13-67)9-4-48-28(69)16-61(31(72)18-63-7-2-26(45)55-42(63)77)10-5-50-29(70)17-62(33(74)20-65-23-53-34-36(46)51-22-52-37(34)65)11-6-49-27(68)15-60(8-3-44)32(73)21-66-24-54-35-38(66)56-41(47)57-40(35)76/h2,7,13-14,22-24H,3-6,8-12,15-21,44H2,1H3,(H,48,69)(H,49,68)(H,50,70)(H2,45,55,77)(H2,46,51,52)(H,58,75,78)(H3,47,56,57,76).

What are the key properties of 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?

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 has a molecular weight of 1086.06 g/mol, XLogP of -8.36, 27 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 136734848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).