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

C39H54N8O7 — CID 91070317

IUPAC4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2ccc(C(=O)C(CC(=O)O)NC(=O)CCCCCN)cc2N)c1=O
InChIInChI=1S/C39H54N8O7/c1-3-19-47-38(53)35-37(44-32(22-26-11-7-5-8-12-26)45(35)21-18-42-25-29(48)4-2)46(39(47)54)20-16-27-14-15-28(23-30(27)41)36(52)31(24-34(50)51)43-33(49)13-9-6-10-17-40/h5,7-8,11-12,14-15,23,29,31,42,48H,3-4,6,9-10,13,16-22,24-25,40-41H2,1-2H3,(H,43,49)(H,50,51)
InChIKeyUFUDQZHGOIHZSN-UHFFFAOYSA-N
MW746.91 g/mol
LogP2.21
Rot. Bonds23

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

4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid (PubChem CID 91070317) has the molecular formula C39H54N8O7 and a molecular weight of 746.91 g/mol. Its IUPAC name is 4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid
PubChem CID91070317
Molecular FormulaC39H54N8O7
Molecular Weight746.91 g/mol
Exact Mass746.41
IUPAC Name4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2ccc(C(=O)C(CC(=O)O)NC(=O)CCCCCN)cc2N)c1=O
InChIInChI=1S/C39H54N8O7/c1-3-19-47-38(53)35-37(44-32(22-26-11-7-5-8-12-26)45(35)21-18-42-25-29(48)4-2)46(39(47)54)20-16-27-14-15-28(23-30(27)41)36(52)31(24-34(50)51)43-33(49)13-9-6-10-17-40/h5,7-8,11-12,14-15,23,29,31,42,48H,3-4,6,9-10,13,16-22,24-25,40-41H2,1-2H3,(H,43,49)(H,50,51)
InChIKeyUFUDQZHGOIHZSN-UHFFFAOYSA-N
XLogP2.21
TPSA229.59 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.91
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid (CID 91070317) is 4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid is CCCn1c(=O)c2c(nc(Cc3ccccc3)n2CCNCC(O)CC)n(CCc2ccc(C(=O)C(CC(=O)O)NC(=O)CCCCCN)cc2N)c1=O.
What is the InChIKey of 4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid?
The InChIKey is UFUDQZHGOIHZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N8O7/c1-3-19-47-38(53)35-37(44-32(22-26-11-7-5-8-12-26)45(35)21-18-42-25-29(48)4-2)46(39(47)54)20-16-27-14-15-28(23-30(27)41)36(52)31(24-34(50)51)43-33(49)13-9-6-10-17-40/h5,7-8,11-12,14-15,23,29,31,42,48H,3-4,6,9-10,13,16-22,24-25,40-41H2,1-2H3,(H,43,49)(H,50,51).
What are the key properties of 4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid?
4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid has a molecular weight of 746.91 g/mol, XLogP of 2.21, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-[2-[8-benzyl-7-[2-(2-hydroxybutylamino)ethyl]-2,6-dioxo-1-propylpurin-3-yl]ethyl]phenyl]-3-(6-aminohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 91070317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).