[(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C59H82N8O15 — CID 118152540

IUPAC[(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)c1
InChIInChI=1S/C59H82N8O15/c1-8-59(2,3)54(71)56(72)67-25-10-9-16-44(67)57(73)82-45(19-17-39-18-20-46(74-4)47(33-39)75-5)41-14-11-15-43(36-41)65-51(69)22-21-50(68)62-23-12-26-78-28-30-80-31-29-79-27-13-24-63-52(70)38-81-53-48(76-6)34-40(35-49(53)77-7)32-42-37-64-58(61)66-55(42)60/h11,14-15,18,20,33-37,44-45H,8-10,12-13,16-17,19,21-32,38H2,1-7H3,(H,62,68)(H,63,70)(H,65,69)(H4,60,61,64,66)/t44?,45-/m1/s1
InChIKeyZTHWCOLSHJCNAO-BWSSJUFOSA-N
MW1143.35 g/mol
LogP5.73
Rot. Bonds36

About [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 118152540) has the molecular formula C59H82N8O15 and a molecular weight of 1143.35 g/mol. Its IUPAC name is [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID118152540
Molecular FormulaC59H82N8O15
Molecular Weight1143.35 g/mol
Exact Mass1142.59
IUPAC Name[(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)c1
InChIInChI=1S/C59H82N8O15/c1-8-59(2,3)54(71)56(72)67-25-10-9-16-44(67)57(73)82-45(19-17-39-18-20-46(74-4)47(33-39)75-5)41-14-11-15-43(36-41)65-51(69)22-21-50(68)62-23-12-26-78-28-30-80-31-29-79-27-13-24-63-52(70)38-81-53-48(76-6)34-40(35-49(53)77-7)32-42-37-64-58(61)66-55(42)60/h11,14-15,18,20,33-37,44-45H,8-10,12-13,16-17,19,21-32,38H2,1-7H3,(H,62,68)(H,63,70)(H,65,69)(H4,60,61,64,66)/t44?,45-/m1/s1
InChIKeyZTHWCOLSHJCNAO-BWSSJUFOSA-N
XLogP5.73
TPSA302.64 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.35
LogP ≤ 55.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 118152540) is [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)c1.
What is the InChIKey of [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is ZTHWCOLSHJCNAO-BWSSJUFOSA-N. The full InChI is InChI=1S/C59H82N8O15/c1-8-59(2,3)54(71)56(72)67-25-10-9-16-44(67)57(73)82-45(19-17-39-18-20-46(74-4)47(33-39)75-5)41-14-11-15-43(36-41)65-51(69)22-21-50(68)62-23-12-26-78-28-30-80-31-29-79-27-13-24-63-52(70)38-81-53-48(76-6)34-40(35-49(53)77-7)32-42-37-64-58(61)66-55(42)60/h11,14-15,18,20,33-37,44-45H,8-10,12-13,16-17,19,21-32,38H2,1-7H3,(H,62,68)(H,63,70)(H,65,69)(H4,60,61,64,66)/t44?,45-/m1/s1.
What are the key properties of [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
[(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 1143.35 g/mol, XLogP of 5.73, 36 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[[4-[3-[2-[2-[3-[[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]phenyl]-3-(3,4-dimethoxyphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 118152540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).