5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C44H56F2N10O11 — CID 170359004

IUPAC5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)CCC(NC(=O)C(NC(=O)CNC(=O)/C=C/c4ccc(F)c(F)c4)C(C)C)C(=O)O)cc3)c2n1
InChIInChI=1S/C44H56F2N10O11/c1-4-5-18-67-43-54-38(47)37-39(55-43)56(44(64)53-37)25-28-6-10-29(11-7-28)40(60)49-17-20-66-22-21-65-19-16-48-33(57)15-13-32(42(62)63)51-41(61)36(26(2)3)52-35(59)24-50-34(58)14-9-27-8-12-30(45)31(46)23-27/h6-12,14,23,26,32,36H,4-5,13,15-22,24-25H2,1-3H3,(H,48,57)(H,49,60)(H,50,58)(H,51,61)(H,52,59)(H,53,64)(H,62,63)(H2,47,54,55)/b14-9+
InChIKeyOYTXOMGSFHNTDC-NTEUORMPSA-N
MW938.99 g/mol
LogP1.41
Rot. Bonds28

About 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 170359004) has the molecular formula C44H56F2N10O11 and a molecular weight of 938.99 g/mol. Its IUPAC name is 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID170359004
Molecular FormulaC44H56F2N10O11
Molecular Weight938.99 g/mol
Exact Mass938.41
IUPAC Name5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)CCC(NC(=O)C(NC(=O)CNC(=O)/C=C/c4ccc(F)c(F)c4)C(C)C)C(=O)O)cc3)c2n1
InChIInChI=1S/C44H56F2N10O11/c1-4-5-18-67-43-54-38(47)37-39(55-43)56(44(64)53-37)25-28-6-10-29(11-7-28)40(60)49-17-20-66-22-21-65-19-16-48-33(57)15-13-32(42(62)63)51-41(61)36(26(2)3)52-35(59)24-50-34(58)14-9-27-8-12-30(45)31(46)23-27/h6-12,14,23,26,32,36H,4-5,13,15-22,24-25H2,1-3H3,(H,48,57)(H,49,60)(H,50,58)(H,51,61)(H,52,59)(H,53,64)(H,62,63)(H2,47,54,55)/b14-9+
InChIKeyOYTXOMGSFHNTDC-NTEUORMPSA-N
XLogP1.41
TPSA300.08 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.99
LogP ≤ 51.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 170359004) is 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)CCC(NC(=O)C(NC(=O)CNC(=O)/C=C/c4ccc(F)c(F)c4)C(C)C)C(=O)O)cc3)c2n1.
What is the InChIKey of 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is OYTXOMGSFHNTDC-NTEUORMPSA-N. The full InChI is InChI=1S/C44H56F2N10O11/c1-4-5-18-67-43-54-38(47)37-39(55-43)56(44(64)53-37)25-28-6-10-29(11-7-28)40(60)49-17-20-66-22-21-65-19-16-48-33(57)15-13-32(42(62)63)51-41(61)36(26(2)3)52-35(59)24-50-34(58)14-9-27-8-12-30(45)31(46)23-27/h6-12,14,23,26,32,36H,4-5,13,15-22,24-25H2,1-3H3,(H,48,57)(H,49,60)(H,50,58)(H,51,61)(H,52,59)(H,53,64)(H,62,63)(H2,47,54,55)/b14-9+.
What are the key properties of 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 938.99 g/mol, XLogP of 1.41, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170359004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).