4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid

C36H48N8O6 — CID 91542732

IUPAC4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC)n(CCc2ccc(C(=O)C(CC(=O)O)NC(=O)CCCCN)cc2N)c1=O
InChIInChI=1S/C36H48N8O6/c1-3-18-44-35(49)32-34(41-29(42(32)20-17-39-4-2)21-24-10-6-5-7-11-24)43(36(44)50)19-15-25-13-14-26(22-27(25)38)33(48)28(23-31(46)47)40-30(45)12-8-9-16-37/h5-7,10-11,13-14,22,28,39H,3-4,8-9,12,15-21,23,37-38H2,1-2H3,(H,40,45)(H,46,47)
InChIKeyNKSJRFYBKQWXLS-UHFFFAOYSA-N
MW688.83 g/mol
LogP2.07
Rot. Bonds20

About 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid

4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid (PubChem CID 91542732) has the molecular formula C36H48N8O6 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid
PubChem CID91542732
Molecular FormulaC36H48N8O6
Molecular Weight688.83 g/mol
Exact Mass688.37
IUPAC Name4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC)n(CCc2ccc(C(=O)C(CC(=O)O)NC(=O)CCCCN)cc2N)c1=O
InChIInChI=1S/C36H48N8O6/c1-3-18-44-35(49)32-34(41-29(42(32)20-17-39-4-2)21-24-10-6-5-7-11-24)43(36(44)50)19-15-25-13-14-26(22-27(25)38)33(48)28(23-31(46)47)40-30(45)12-8-9-16-37/h5-7,10-11,13-14,22,28,39H,3-4,8-9,12,15-21,23,37-38H2,1-2H3,(H,40,45)(H,46,47)
InChIKeyNKSJRFYBKQWXLS-UHFFFAOYSA-N
XLogP2.07
TPSA209.36 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid (CID 91542732) is 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid is CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC)n(CCc2ccc(C(=O)C(CC(=O)O)NC(=O)CCCCN)cc2N)c1=O.
What is the InChIKey of 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid?
The InChIKey is NKSJRFYBKQWXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O6/c1-3-18-44-35(49)32-34(41-29(42(32)20-17-39-4-2)21-24-10-6-5-7-11-24)43(36(44)50)19-15-25-13-14-26(22-27(25)38)33(48)28(23-31(46)47)40-30(45)12-8-9-16-37/h5-7,10-11,13-14,22,28,39H,3-4,8-9,12,15-21,23,37-38H2,1-2H3,(H,40,45)(H,46,47).
What are the key properties of 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid?
4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid has a molecular weight of 688.83 g/mol, XLogP of 2.07, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[2-[8-benzyl-7-[2-(ethylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(5-aminopentanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 91542732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).