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

C45H55F3N8O12 — CID 135967048

IUPACmethyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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)CCCOC(C)(OCCCC(=O)CCN1C(=O)C=CC1=O)C(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C45H55F3N8O12/c1-26(2)37(61)53-42-52-36-35(39(63)54-42)50-28(24-49-36)25-56(41(65)45(46,47)48)29-14-12-27(13-15-29)38(62)51-32(40(64)66-7)17-16-30(57)10-8-22-67-44(6,43(3,4)5)68-23-9-11-31(58)20-21-55-33(59)18-19-34(55)60/h12-15,18-19,24,26,32H,8-11,16-17,20-23,25H2,1-7H3,(H,51,62)(H2,49,52,53,54,61,63)/t32-,44?/m0/s1
InChIKeyHTZGRJJOLHBZOB-UJBMNDQASA-N
MW956.97 g/mol
LogP4.26
Rot. Bonds24

About methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (PubChem CID 135967048) has the molecular formula C45H55F3N8O12 and a molecular weight of 956.97 g/mol. Its IUPAC name is methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
PubChem CID135967048
Molecular FormulaC45H55F3N8O12
Molecular Weight956.97 g/mol
Exact Mass956.39
IUPAC Namemethyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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)CCCOC(C)(OCCCC(=O)CCN1C(=O)C=CC1=O)C(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C45H55F3N8O12/c1-26(2)37(61)53-42-52-36-35(39(63)54-42)50-28(24-49-36)25-56(41(65)45(46,47)48)29-14-12-27(13-15-29)38(62)51-32(40(64)66-7)17-16-30(57)10-8-22-67-44(6,43(3,4)5)68-23-9-11-31(58)20-21-55-33(59)18-19-34(55)60/h12-15,18-19,24,26,32H,8-11,16-17,20-23,25H2,1-7H3,(H,51,62)(H2,49,52,53,54,61,63)/t32-,44?/m0/s1
InChIKeyHTZGRJJOLHBZOB-UJBMNDQASA-N
XLogP4.26
TPSA266.32 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.97
LogP ≤ 54.26
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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate with MolForge

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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
Heptaglutamyl folic acid
CID 136948344
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate (CID 135967048) is methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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)CCCOC(C)(OCCCC(=O)CCN1C(=O)C=CC1=O)C(C)(C)C)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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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 HTZGRJJOLHBZOB-UJBMNDQASA-N. The full InChI is InChI=1S/C45H55F3N8O12/c1-26(2)37(61)53-42-52-36-35(39(63)54-42)50-28(24-49-36)25-56(41(65)45(46,47)48)29-14-12-27(13-15-29)38(62)51-32(40(64)66-7)17-16-30(57)10-8-22-67-44(6,43(3,4)5)68-23-9-11-31(58)20-21-55-33(59)18-19-34(55)60/h12-15,18-19,24,26,32H,8-11,16-17,20-23,25H2,1-7H3,(H,51,62)(H2,49,52,53,54,61,63)/t32-,44?/m0/s1.
What are the key properties of methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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 956.97 g/mol, XLogP of 4.26, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-8-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]-3,3-dimethylbutan-2-yl]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 135967048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).