(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-oxopentanoic acid

C44H56F2N10O11 — CID 170358989

About (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-oxopentanoic acid

(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-oxopentanoic acid (PubChem CID 170358989) has the molecular formula C44H56F2N10O11 and a molecular weight of 938.99 g/mol. Its IUPAC name is (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-oxopentanoic acid.

Molecular Properties

• Compound Name: (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-oxopentanoic acid
• PubChem CID: 170358989
• Molecular Formula: C44H56F2N10O11
• Molecular Weight: 938.99 g/mol
• Exact Mass: 938.41
• IUPAC Name: (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-oxopentanoic acid
• SMILES: 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)O)cc3)c2n1
• InChI: 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+/t32-,36+/m1/s1
• InChIKey: OYTXOMGSFHNTDC-LROVRKHPSA-N
• XLogP: 1.41
• TPSA: 300.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.99
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-oxopentanoic acid?

The IUPAC name of (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-oxopentanoic acid (CID 170358989) is (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-oxopentanoic acid.

What is the SMILES notation for (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-oxopentanoic acid?

The canonical SMILES for (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-oxopentanoic acid 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)O)cc3)c2n1.

What is the InChIKey of (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-oxopentanoic acid?

The InChIKey is OYTXOMGSFHNTDC-LROVRKHPSA-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+/t32-,36+/m1/s1.

What are the key properties of (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-oxopentanoic acid?

(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-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 (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-oxopentanoic acid is sourced from PubChem (CID 170358989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).