methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate

C32H42F3N9O8 — CID 90352262

IUPACmethyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3c(n2)C(=O)NC(N)N3)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H42F3N9O8/c1-31(2,3)52-28(49)21(12-13-22(45)40-20(27(48)51-4)7-5-6-14-36)41-25(46)17-8-10-19(11-9-17)44(29(50)32(33,34)35)16-18-15-38-24-23(39-18)26(47)43-30(37)42-24/h8-11,15,20-21,30H,5-7,12-14,16,36-37H2,1-4H3,(H,38,42)(H,40,45)(H,41,46)(H,43,47)
InChIKeySHDCXDOPGMLSDX-UHFFFAOYSA-N
MW737.74 g/mol
LogP0.98
Rot. Bonds15

About methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate

methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate (PubChem CID 90352262) has the molecular formula C32H42F3N9O8 and a molecular weight of 737.74 g/mol. Its IUPAC name is methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate
PubChem CID90352262
Molecular FormulaC32H42F3N9O8
Molecular Weight737.74 g/mol
Exact Mass737.31
IUPAC Namemethyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate
SMILESCOC(=O)C(CCCCN)NC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3c(n2)C(=O)NC(N)N3)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H42F3N9O8/c1-31(2,3)52-28(49)21(12-13-22(45)40-20(27(48)51-4)7-5-6-14-36)41-25(46)17-8-10-19(11-9-17)44(29(50)32(33,34)35)16-18-15-38-24-23(39-18)26(47)43-30(37)42-24/h8-11,15,20-21,30H,5-7,12-14,16,36-37H2,1-4H3,(H,38,42)(H,40,45)(H,41,46)(H,43,47)
InChIKeySHDCXDOPGMLSDX-UHFFFAOYSA-N
XLogP0.98
TPSA250.06 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.74
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate?
The IUPAC name of methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate (CID 90352262) is methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate?
The canonical SMILES for methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate is COC(=O)C(CCCCN)NC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3c(n2)C(=O)NC(N)N3)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate?
The InChIKey is SHDCXDOPGMLSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N9O8/c1-31(2,3)52-28(49)21(12-13-22(45)40-20(27(48)51-4)7-5-6-14-36)41-25(46)17-8-10-19(11-9-17)44(29(50)32(33,34)35)16-18-15-38-24-23(39-18)26(47)43-30(37)42-24/h8-11,15,20-21,30H,5-7,12-14,16,36-37H2,1-4H3,(H,38,42)(H,40,45)(H,41,46)(H,43,47).
What are the key properties of methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate?
methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate has a molecular weight of 737.74 g/mol, XLogP of 0.98, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[[4-[[4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoate is sourced from PubChem (CID 90352262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).