4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane

C54H64F6N14O15 — CID 158641392

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane
SMILESCC.COC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C26H28F3N7O7.C16H11F3N6O4.C10H19NO4.C2H6/c1-25(2,3)43-17(37)10-9-16(22(40)42-4)33-20(38)13-5-7-15(8-6-13)36(23(41)26(27,28)29)12-14-11-31-19-18(32-14)21(39)35-24(30)34-19;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;1-10(2,3)15-8(12)6-5-7(11)9(13)14-4;1-2/h5-8,11,16H,9-10,12H2,1-4H3,(H,33,38)(H3,30,31,34,35,39);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);7H,5-6,11H2,1-4H3;1-2H3/t16-;;7-;/m0.0./s1
InChIKeyIAKUXOSBWWLOTH-WMBVGEDUSA-N
MW1263.18 g/mol
LogP4.51
Rot. Bonds17

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane (PubChem CID 158641392) has the molecular formula C54H64F6N14O15 and a molecular weight of 1263.18 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane
PubChem CID158641392
Molecular FormulaC54H64F6N14O15
Molecular Weight1263.18 g/mol
Exact Mass1262.46
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane
SMILESCC.COC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C26H28F3N7O7.C16H11F3N6O4.C10H19NO4.C2H6/c1-25(2,3)43-17(37)10-9-16(22(40)42-4)33-20(38)13-5-7-15(8-6-13)36(23(41)26(27,28)29)12-14-11-31-19-18(32-14)21(39)35-24(30)34-19;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;1-10(2,3)15-8(12)6-5-7(11)9(13)14-4;1-2/h5-8,11,16H,9-10,12H2,1-4H3,(H,33,38)(H3,30,31,34,35,39);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);7H,5-6,11H2,1-4H3;1-2H3/t16-;;7-;/m0.0./s1
InChIKeyIAKUXOSBWWLOTH-WMBVGEDUSA-N
XLogP4.51
TPSA433.34 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.18
LogP ≤ 54.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane with MolForge

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Related Compounds

N10-(Trifluoroacetyl)pteroic acid
CID 135405262
Pteroyltriglutamic acid
CID 135529112
Folic acid tetraglutamate
CID 135483919
Pteropterin
CID 135564711
(2S)-2-[[(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)-methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136036202
Teralpherin
CID 136099797
Monoglutamyl folate
CID 136952495
Unk-N(Tfa)4Abz-DL-Glu-OH
CID 135473856
N-(4-{[(2-Amino-4-Oxo-3,4-Dihydropteridin-6-Yl)methyl]amino}benzoyl)-L-Gamma-Glutamyl-L-Gamma-Glutamyl-L-Gamma-Glutamyl-L-Glutamic Acid
CID 135566873
Triglutamate folate
CID 135600307
10-Formylpteroylpentaglutamate
CID 135618522
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane (CID 158641392) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane is CC.COC(=O)[C@@H](N)CCC(=O)OC(C)(C)C.COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane?
The InChIKey is IAKUXOSBWWLOTH-WMBVGEDUSA-N. The full InChI is InChI=1S/C26H28F3N7O7.C16H11F3N6O4.C10H19NO4.C2H6/c1-25(2,3)43-17(37)10-9-16(22(40)42-4)33-20(38)13-5-7-15(8-6-13)36(23(41)26(27,28)29)12-14-11-31-19-18(32-14)21(39)35-24(30)34-19;17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11;1-10(2,3)15-8(12)6-5-7(11)9(13)14-4;1-2/h5-8,11,16H,9-10,12H2,1-4H3,(H,33,38)(H3,30,31,34,35,39);1-5H,6H2,(H,27,28)(H3,20,21,23,24,26);7H,5-6,11H2,1-4H3;1-2H3/t16-;;7-;/m0.0./s1.
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane has a molecular weight of 1263.18 g/mol, XLogP of 4.51, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;ethane is sourced from PubChem (CID 158641392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).