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

C76H97N43O19 — CID 174352182

About 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

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 (PubChem CID 174352182) has the molecular formula C76H97N43O19 and a molecular weight of 1916.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174352182
• Molecular Formula: C76H97N43O19
• Molecular Weight: 1916.89 g/mol
• Exact Mass: 1915.79
• IUPAC Name: 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
• SMILES: CCC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C76H97N43O19/c1-2-43(120)23-107(56(130)35-118-41-97-62-68(118)102-72(83)104-70(62)134)17-7-85-50(124)27-110(57(131)33-116-39-95-60-64(81)91-37-93-66(60)116)20-11-89-48(122)25-108(54(128)31-114-14-4-45(79)100-75(114)137)18-8-87-51(125)28-111(58(132)34-117-40-96-61-65(82)92-38-94-67(61)117)21-12-90-49(123)26-109(55(129)32-115-15-5-46(80)101-76(115)138)19-9-88-52(126)29-112(59(133)36-119-42-98-63-69(119)103-73(84)105-71(63)135)22-10-86-47(121)24-106(16-6-77)53(127)30-113-13-3-44(78)99-74(113)136/h3-5,13-15,37-42H,2,6-12,16-36,77H2,1H3,(H,85,124)(H,86,121)(H,87,125)(H,88,126)(H,89,122)(H,90,123)(H2,78,99,136)(H2,79,100,137)(H2,80,101,138)(H2,81,91,93)(H2,82,92,94)(H3,83,102,104,134)(H3,84,103,105,135)
• InChIKey: PNEXPVUCULDRNU-UHFFFAOYSA-N
• XLogP: -13.79
• TPSA: 861.01 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 47
• Rotatable Bonds: 49
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.89
LogP ≤ 5	-13.79
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 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?

The InChIKey is PNEXPVUCULDRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H97N43O19/c1-2-43(120)23-107(56(130)35-118-41-97-62-68(118)102-72(83)104-70(62)134)17-7-85-50(124)27-110(57(131)33-116-39-95-60-64(81)91-37-93-66(60)116)20-11-89-48(122)25-108(54(128)31-114-14-4-45(79)100-75(114)137)18-8-87-51(125)28-111(58(132)34-117-40-96-61-65(82)92-38-94-67(61)117)21-12-90-49(123)26-109(55(129)32-115-15-5-46(80)101-76(115)138)19-9-88-52(126)29-112(59(133)36-119-42-98-63-69(119)103-73(84)105-71(63)135)22-10-86-47(121)24-106(16-6-77)53(127)30-113-13-3-44(78)99-74(113)136/h3-5,13-15,37-42H,2,6-12,16-36,77H2,1H3,(H,85,124)(H,86,121)(H,87,125)(H,88,126)(H,89,122)(H,90,123)(H2,78,99,136)(H2,79,100,137)(H2,80,101,138)(H2,81,91,93)(H2,82,92,94)(H3,83,102,104,134)(H3,84,103,105,135).

What are the key properties of 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?

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 has a molecular weight of 1916.89 g/mol, XLogP of -13.79, 49 rotatable bonds, 16 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174352182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).