(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

C21H25N7O6 — CID 137176585

IUPAC(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)N1CCN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CC1CN2
InChIInChI=1S/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-8-7-27(10-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t13?,14-/m0/s1
InChIKeyMNEFBZMEOHOHKX-KZUDCZAMSA-N
MW471.47 g/mol
LogP-0.48
Rot. Bonds7

About (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid

(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid (PubChem CID 137176585) has the molecular formula C21H25N7O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
PubChem CID137176585
Molecular FormulaC21H25N7O6
Molecular Weight471.47 g/mol
Exact Mass471.19
IUPAC Name(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)N1CCN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CC1CN2
InChIInChI=1S/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-8-7-27(10-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t13?,14-/m0/s1
InChIKeyMNEFBZMEOHOHKX-KZUDCZAMSA-N
XLogP-0.48
TPSA193.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(6aR)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid
CID 159463532
(2S)-2-[[4-[(6aR)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid
CID 135398645
(2S)-2-[[(4S)-4-[[4-[(6aR)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136630913
(2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid
CID 172720265
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136704405
(2S)-2-[[4-[(6aR)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid
CID 137331911
(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,8,10-hexahydro-2H-pyrimido[1,6-f]pteridin-9-yl)benzoyl]amino]pentanedioic acid
CID 135718448
(2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
CID 137181528
calcium bis((4S)-4-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 172740472
(2S)-2-[[4-[(6aR)-3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid
CID 135509115
(2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid
CID 135625352
(2S)-2-[[4-[(2S,6R)-11-amino-13-oxo-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-4-yl]benzoyl]amino]pentanedioic acid
CID 136881995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid (CID 137176585) is (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)N1CCN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)CC1CN2.
What is the InChIKey of (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid?
The InChIKey is MNEFBZMEOHOHKX-KZUDCZAMSA-N. The full InChI is InChI=1S/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-8-7-27(10-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid has a molecular weight of 471.47 g/mol, XLogP of -0.48, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-amino-1-oxo-5,6,6a,7,9,10-hexahydro-2H-pyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 137176585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).