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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate

C47H64F2N10O10 — CID 175449715

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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)CC[C@@H](NC[C@@H](NC(=O)CC4(C(N)=O)CC4c4ccc(F)c(F)c4)C(C)C)C(=O)OCC)cc3)c2n1
InChIInChI=1S/C47H64F2N10O10/c1-5-7-18-69-45-57-40(50)39-41(58-45)59(46(65)56-39)27-29-8-10-30(11-9-29)42(62)53-17-20-67-22-21-66-19-16-52-37(60)15-14-35(43(63)68-6-2)54-26-36(28(3)4)55-38(61)25-47(44(51)64)24-32(47)31-12-13-33(48)34(49)23-31/h8-13,23,28,32,35-36,54H,5-7,14-22,24-27H2,1-4H3,(H2,51,64)(H,52,60)(H,53,62)(H,55,61)(H,56,65)(H2,50,57,58)/t32?,35-,36-,47?/m1/s1
InChIKeyKDWVZRALZMJPPZ-QGFHUJGFSA-N
MW967.08 g/mol
LogP2.58
Rot. Bonds30

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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate (PubChem CID 175449715) has the molecular formula C47H64F2N10O10 and a molecular weight of 967.08 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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate
PubChem CID175449715
Molecular FormulaC47H64F2N10O10
Molecular Weight967.08 g/mol
Exact Mass966.48
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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)CC[C@@H](NC[C@@H](NC(=O)CC4(C(N)=O)CC4c4ccc(F)c(F)c4)C(C)C)C(=O)OCC)cc3)c2n1
InChIInChI=1S/C47H64F2N10O10/c1-5-7-18-69-45-57-40(50)39-41(58-45)59(46(65)56-39)27-29-8-10-30(11-9-29)42(62)53-17-20-67-22-21-66-19-16-52-37(60)15-14-35(43(63)68-6-2)54-26-36(28(3)4)55-38(61)25-47(44(51)64)24-32(47)31-12-13-33(48)34(49)23-31/h8-13,23,28,32,35-36,54H,5-7,14-22,24-27H2,1-4H3,(H2,51,64)(H,52,60)(H,53,62)(H,55,61)(H,56,65)(H2,50,57,58)/t32?,35-,36-,47?/m1/s1
InChIKeyKDWVZRALZMJPPZ-QGFHUJGFSA-N
XLogP2.58
TPSA286.00 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.08
LogP ≤ 52.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate (CID 175449715) 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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCNC(=O)CC[C@@H](NC[C@@H](NC(=O)CC4(C(N)=O)CC4c4ccc(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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate?
The InChIKey is KDWVZRALZMJPPZ-QGFHUJGFSA-N. The full InChI is InChI=1S/C47H64F2N10O10/c1-5-7-18-69-45-57-40(50)39-41(58-45)59(46(65)56-39)27-29-8-10-30(11-9-29)42(62)53-17-20-67-22-21-66-19-16-52-37(60)15-14-35(43(63)68-6-2)54-26-36(28(3)4)55-38(61)25-47(44(51)64)24-32(47)31-12-13-33(48)34(49)23-31/h8-13,23,28,32,35-36,54H,5-7,14-22,24-27H2,1-4H3,(H2,51,64)(H,52,60)(H,53,62)(H,55,61)(H,56,65)(H2,50,57,58)/t32?,35-,36-,47?/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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate has a molecular weight of 967.08 g/mol, XLogP of 2.58, 30 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-[1-carbamoyl-2-(3,4-difluorophenyl)cyclopropyl]acetyl]amino]-3-methylbutyl]amino]-5-oxopentanoate is sourced from PubChem (CID 175449715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).