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

C46H60F2N10O11 — CID 169093531

IUPACethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c4ccc(F)c(F)c4)C(C)C)C(=O)OCC)cc3)c2n1
InChIInChI=1S/C46H60F2N10O11/c1-5-7-20-69-45-56-40(49)39-41(57-45)58(46(65)55-39)27-30-8-12-31(13-9-30)42(62)51-19-22-67-24-23-66-21-18-50-35(59)17-15-34(44(64)68-6-2)53-43(63)38(28(3)4)54-37(61)26-52-36(60)16-11-29-10-14-32(47)33(48)25-29/h8-14,16,25,28,34,38H,5-7,15,17-24,26-27H2,1-4H3,(H,50,59)(H,51,62)(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H2,49,56,57)/b16-11+/t34-,38+/m1/s1
InChIKeyRGMHTBQHBNBFHC-MWIGKCRHSA-N
MW967.04 g/mol
LogP1.88
Rot. Bonds29

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

ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate (PubChem CID 169093531) has the molecular formula C46H60F2N10O11 and a molecular weight of 967.04 g/mol. Its IUPAC name is ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate
PubChem CID169093531
Molecular FormulaC46H60F2N10O11
Molecular Weight967.04 g/mol
Exact Mass966.44
IUPAC Nameethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c4ccc(F)c(F)c4)C(C)C)C(=O)OCC)cc3)c2n1
InChIInChI=1S/C46H60F2N10O11/c1-5-7-20-69-45-56-40(49)39-41(57-45)58(46(65)55-39)27-30-8-12-31(13-9-30)42(62)51-19-22-67-24-23-66-21-18-50-35(59)17-15-34(44(64)68-6-2)53-43(63)38(28(3)4)54-37(61)26-52-36(60)16-11-29-10-14-32(47)33(48)25-29/h8-14,16,25,28,34,38H,5-7,15,17-24,26-27H2,1-4H3,(H,50,59)(H,51,62)(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H2,49,56,57)/b16-11+/t34-,38+/m1/s1
InChIKeyRGMHTBQHBNBFHC-MWIGKCRHSA-N
XLogP1.88
TPSA289.08 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.04
LogP ≤ 51.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate?
The IUPAC name of ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate (CID 169093531) is ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate?
The canonical SMILES for ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c4ccc(F)c(F)c4)C(C)C)C(=O)OCC)cc3)c2n1.
What is the InChIKey of ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate?
The InChIKey is RGMHTBQHBNBFHC-MWIGKCRHSA-N. The full InChI is InChI=1S/C46H60F2N10O11/c1-5-7-20-69-45-56-40(49)39-41(57-45)58(46(65)55-39)27-30-8-12-31(13-9-30)42(62)51-19-22-67-24-23-66-21-18-50-35(59)17-15-34(44(64)68-6-2)53-43(63)38(28(3)4)54-37(61)26-52-36(60)16-11-29-10-14-32(47)33(48)25-29/h8-14,16,25,28,34,38H,5-7,15,17-24,26-27H2,1-4H3,(H,50,59)(H,51,62)(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H2,49,56,57)/b16-11+/t34-,38+/m1/s1.
What are the key properties of ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate?
ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate has a molecular weight of 967.04 g/mol, XLogP of 1.88, 29 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-[2-[2-[2-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-[[(2S)-2-[[2-[[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 169093531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).