2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

C69H83N23O14 — CID 59336651

IUPAC2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCc1ccc(C#CCCC(CC#Cc2ccc(C)cc2)CCCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(O)nc(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)CN2C=CC(N)NC2=O)cc1
InChIInChI=1S/C69H83N23O14/c1-44-14-18-48(19-15-44)9-5-4-8-47(10-6-11-49-20-16-45(2)17-21-49)12-7-13-51(93)73-23-28-85(55(97)36-89-27-22-50(70)81-68(89)105)33-52(94)74-24-29-86(57(99)38-91-42-79-60-62(71)77-41-78-63(60)91)34-53(95)75-25-30-87(58(100)39-92-43-80-61-64(92)82-67(72)83-66(61)104)35-54(96)76-26-31-88(40-59(101)102)56(98)37-90-32-46(3)65(103)84-69(90)106/h14-22,27,32,41-43,47,50H,4,7-8,10,12-13,23-26,28-31,33-40,70H2,1-3H3,(H,73,93)(H,74,94)(H,75,95)(H,76,96)(H,81,105)(H,101,102)(H2,71,77,78)(H,84,103,106)(H3,72,82,83,104)
InChIKeyXJDOXIFAZBBWQD-UHFFFAOYSA-N
MW1458.57 g/mol
LogP-2.24
Rot. Bonds35

About 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid

2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (PubChem CID 59336651) has the molecular formula C69H83N23O14 and a molecular weight of 1458.57 g/mol. Its IUPAC name is 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
PubChem CID59336651
Molecular FormulaC69H83N23O14
Molecular Weight1458.57 g/mol
Exact Mass1457.65
IUPAC Name2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
SMILESCc1ccc(C#CCCC(CC#Cc2ccc(C)cc2)CCCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(O)nc(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)CN2C=CC(N)NC2=O)cc1
InChIInChI=1S/C69H83N23O14/c1-44-14-18-48(19-15-44)9-5-4-8-47(10-6-11-49-20-16-45(2)17-21-49)12-7-13-51(93)73-23-28-85(55(97)36-89-27-22-50(70)81-68(89)105)33-52(94)74-24-29-86(57(99)38-91-42-79-60-62(71)77-41-78-63(60)91)34-53(95)75-25-30-87(58(100)39-92-43-80-61-64(92)82-67(72)83-66(61)104)35-54(96)76-26-31-88(40-59(101)102)56(98)37-90-32-46(3)65(103)84-69(90)106/h14-22,27,32,41-43,47,50H,4,7-8,10,12-13,23-26,28-31,33-40,70H2,1-3H3,(H,73,93)(H,74,94)(H,75,95)(H,76,96)(H,81,105)(H,101,102)(H2,71,77,78)(H,84,103,106)(H3,72,82,83,104)
InChIKeyXJDOXIFAZBBWQD-UHFFFAOYSA-N
XLogP-2.24
TPSA507.63 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001458.57
LogP ≤ 5-2.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid (CID 59336651) is 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is Cc1ccc(C#CCCC(CC#Cc2ccc(C)cc2)CCCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cnc3c(O)nc(N)nc32)C(=O)Cn2cnc3c(N)ncnc32)C(=O)CN2C=CC(N)NC2=O)cc1.
What is the InChIKey of 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
The InChIKey is XJDOXIFAZBBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H83N23O14/c1-44-14-18-48(19-15-44)9-5-4-8-47(10-6-11-49-20-16-45(2)17-21-49)12-7-13-51(93)73-23-28-85(55(97)36-89-27-22-50(70)81-68(89)105)33-52(94)74-24-29-86(57(99)38-91-42-79-60-62(71)77-41-78-63(60)91)34-53(95)75-25-30-87(58(100)39-92-43-80-61-64(92)82-67(72)83-66(61)104)35-54(96)76-26-31-88(40-59(101)102)56(98)37-90-32-46(3)65(103)84-69(90)106/h14-22,27,32,41-43,47,50H,4,7-8,10,12-13,23-26,28-31,33-40,70H2,1-3H3,(H,73,93)(H,74,94)(H,75,95)(H,76,96)(H,81,105)(H,101,102)(H2,71,77,78)(H,84,103,106)(H3,72,82,83,104).
What are the key properties of 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid?
2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid has a molecular weight of 1458.57 g/mol, XLogP of -2.24, 35 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-(2-amino-6-hydroxypurin-9-yl)acetyl]-[2-[[2-[2-[[2-[[2-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)acetyl]-[2-[[9-(4-methylphenyl)-5-[3-(4-methylphenyl)prop-2-ynyl]non-8-ynoyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 59336651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).