(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

C25H30N8O9 — CID 136630913

IUPAC(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
SMILESNc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C[C@H]1CN2
InChIInChI=1S/C25H30N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,14-16H,5-11H2,(H,28,34)(H,29,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,27,30,31,38)/t14-,15+,16+/m1/s1
InChIKeyAHTGOXIPWBOHFC-PMPSAXMXSA-N
MW586.56 g/mol
LogP-1.17
Rot. Bonds12

About (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

(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 (PubChem CID 136630913) has the molecular formula C25H30N8O9 and a molecular weight of 586.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136630913
Molecular FormulaC25H30N8O9
Molecular Weight586.56 g/mol
Exact Mass586.21
IUPAC Name(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
SMILESNc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C[C@H]1CN2
InChIInChI=1S/C25H30N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,14-16H,5-11H2,(H,28,34)(H,29,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,27,30,31,38)/t14-,15+,16+/m1/s1
InChIKeyAHTGOXIPWBOHFC-PMPSAXMXSA-N
XLogP-1.17
TPSA260.38 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 5-1.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (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 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-[[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
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-(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
(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
(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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C[C@H]1CN2.
What is the InChIKey of (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?
The InChIKey is AHTGOXIPWBOHFC-PMPSAXMXSA-N. The full InChI is InChI=1S/C25H30N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,14-16H,5-11H2,(H,28,34)(H,29,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,27,30,31,38)/t14-,15+,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.56 g/mol, XLogP of -1.17, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136630913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).