methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate

C44H51F3N8O12 — CID 135967053

IUPACmethyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
SMILESCOC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)CCN2C(=O)C=CC2=O)CCCC1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C44H51F3N8O12/c1-26(2)37(60)52-42-51-36-35(39(62)53-42)49-28(24-48-36)25-55(41(64)44(45,46)47)29-12-10-27(11-13-29)38(61)50-32(40(63)65-3)15-14-30(56)8-6-22-66-43(19-4-5-20-43)67-23-7-9-31(57)18-21-54-33(58)16-17-34(54)59/h10-13,16-17,24,26,32H,4-9,14-15,18-23,25H2,1-3H3,(H,50,61)(H2,48,51,52,53,60,62)/t32-/m0/s1
InChIKeyQVYXRKCJXNJARW-YTTGMZPUSA-N
MW940.93 g/mol
LogP3.77
Rot. Bonds24

About methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate

methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (PubChem CID 135967053) has the molecular formula C44H51F3N8O12 and a molecular weight of 940.93 g/mol. Its IUPAC name is methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate.

Molecular Properties

Compound Namemethyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
PubChem CID135967053
Molecular FormulaC44H51F3N8O12
Molecular Weight940.93 g/mol
Exact Mass940.36
IUPAC Namemethyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
SMILESCOC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)CCN2C(=O)C=CC2=O)CCCC1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C44H51F3N8O12/c1-26(2)37(60)52-42-51-36-35(39(62)53-42)49-28(24-48-36)25-55(41(64)44(45,46)47)29-12-10-27(11-13-29)38(61)50-32(40(63)65-3)15-14-30(56)8-6-22-66-43(19-4-5-20-43)67-23-7-9-31(57)18-21-54-33(58)16-17-34(54)59/h10-13,16-17,24,26,32H,4-9,14-15,18-23,25H2,1-3H3,(H,50,61)(H2,48,51,52,53,60,62)/t32-/m0/s1
InChIKeyQVYXRKCJXNJARW-YTTGMZPUSA-N
XLogP3.77
TPSA266.32 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.93
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 135399587
(2S)-2-[[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)-methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136036202
Hexaglutamate folate
CID 135616731
Monoglutamyl folate
CID 136952495
Unk-N(Tfa)4Abz-DL-Glu-OH
CID 135473856
Triglutamate folate
CID 135600307
(4S)-4-amino-5-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid
CID 135967796
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
CID 136159747
(2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-({2-[2-(2-aminoethoxy)ethoxy]ethyl}carbamoyl)butanoic acid
CID 136614072
Serine-folate
CID 153517518
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
Unk-N(Tfa)4Abz-DL-Glu(OEt)-OEt
CID 135517919

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
The IUPAC name of methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (CID 135967053) is methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate.
What is the SMILES notation for methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
The canonical SMILES for methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate is COC(=O)[C@H](CCC(=O)CCCOC1(OCCCC(=O)CCN2C(=O)C=CC2=O)CCCC1)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 (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
The InChIKey is QVYXRKCJXNJARW-YTTGMZPUSA-N. The full InChI is InChI=1S/C44H51F3N8O12/c1-26(2)37(60)52-42-51-36-35(39(62)53-42)49-28(24-48-36)25-55(41(64)44(45,46)47)29-12-10-27(11-13-29)38(61)50-32(40(63)65-3)15-14-30(56)8-6-22-66-43(19-4-5-20-43)67-23-7-9-31(57)18-21-54-33(58)16-17-34(54)59/h10-13,16-17,24,26,32H,4-9,14-15,18-23,25H2,1-3H3,(H,50,61)(H2,48,51,52,53,60,62)/t32-/m0/s1.
What are the key properties of methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate?
methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate has a molecular weight of 940.93 g/mol, XLogP of 3.77, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-8-[1-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]cyclopentyl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate is sourced from PubChem (CID 135967053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).