methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate

C36H48F3N9O10 — CID 135967058

IUPACmethyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
SMILESCOC(=O)[C@@H](CCC(=O)NCCCOCCOCCOCCCN)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C36H48F3N9O10/c1-22(2)30(50)46-35-45-29-28(32(52)47-35)43-24(20-42-29)21-48(34(54)36(37,38)39)25-8-6-23(7-9-25)31(51)44-26(33(53)55-3)10-11-27(49)41-13-5-15-57-17-19-58-18-16-56-14-4-12-40/h6-9,20,22,26H,4-5,10-19,21,40H2,1-3H3,(H,41,49)(H,44,51)(H2,42,45,46,47,50,52)/t26-/m1/s1
InChIKeyUKGCZJDOWPDOPW-AREMUKBSSA-N
MW823.83 g/mol
LogP1.36
Rot. Bonds24

About methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate

methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate (PubChem CID 135967058) has the molecular formula C36H48F3N9O10 and a molecular weight of 823.83 g/mol. Its IUPAC name is methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
PubChem CID135967058
Molecular FormulaC36H48F3N9O10
Molecular Weight823.83 g/mol
Exact Mass823.35
IUPAC Namemethyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
SMILESCOC(=O)[C@@H](CCC(=O)NCCCOCCOCCOCCCN)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C36H48F3N9O10/c1-22(2)30(50)46-35-45-29-28(32(52)47-35)43-24(20-42-29)21-48(34(54)36(37,38)39)25-8-6-23(7-9-25)31(51)44-26(33(53)55-3)10-11-27(49)41-13-5-15-57-17-19-58-18-16-56-14-4-12-40/h6-9,20,22,26H,4-5,10-19,21,40H2,1-3H3,(H,41,49)(H,44,51)(H2,42,45,46,47,50,52)/t26-/m1/s1
InChIKeyUKGCZJDOWPDOPW-AREMUKBSSA-N
XLogP1.36
TPSA259.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.83
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?
The IUPAC name of methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate (CID 135967058) is methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate is COC(=O)[C@@H](CCC(=O)NCCCOCCOCCOCCCN)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?
The InChIKey is UKGCZJDOWPDOPW-AREMUKBSSA-N. The full InChI is InChI=1S/C36H48F3N9O10/c1-22(2)30(50)46-35-45-29-28(32(52)47-35)43-24(20-42-29)21-48(34(54)36(37,38)39)25-8-6-23(7-9-25)31(51)44-26(33(53)55-3)10-11-27(49)41-13-5-15-57-17-19-58-18-16-56-14-4-12-40/h6-9,20,22,26H,4-5,10-19,21,40H2,1-3H3,(H,41,49)(H,44,51)(H2,42,45,46,47,50,52)/t26-/m1/s1.
What are the key properties of methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?
methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate has a molecular weight of 823.83 g/mol, XLogP of 1.36, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 135967058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).