(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C25H32N8O9 — CID 136728644

IUPAC(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESCN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)23(40)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(38)29-15(6-8-17(34)35)22(39)30-16(24(41)42)7-9-18(36)37/h2-5,14-16,27H,6-11H2,1H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37)(H,41,42)(H4,26,28,31,32,40)/t14?,15-,16-/m0/s1
InChIKeyRGFUEUKHALUKCT-YVZMLIKISA-N
MW588.58 g/mol
LogP-0.91
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 136728644) has the molecular formula C25H32N8O9 and a molecular weight of 588.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
PubChem CID136728644
Molecular FormulaC25H32N8O9
Molecular Weight588.58 g/mol
Exact Mass588.23
IUPAC Name(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESCN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)23(40)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(38)29-15(6-8-17(34)35)22(39)30-16(24(41)42)7-9-18(36)37/h2-5,14-16,27H,6-11H2,1H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37)(H,41,42)(H4,26,28,31,32,40)/t14?,15-,16-/m0/s1
InChIKeyRGFUEUKHALUKCT-YVZMLIKISA-N
XLogP-0.91
TPSA269.17 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 5-0.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 136728640
(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 135398561
magnesium;2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 175344556
(4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 137292084
2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid
CID 174215880
calcium;(4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;chloride
CID 171482435
lithium 4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 175344552
magnesium bis((4S)-4-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 137216662
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 160809207
2-[[4-[2-(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
CID 135488934
2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-5-fluorooxy-5-oxopentanoic acid
CID 174976539
2-[[4-[(2-amino-5-ethyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135471855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 136728644) is (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is CN1c2c(nc(N)[nH]c2=O)NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The InChIKey is RGFUEUKHALUKCT-YVZMLIKISA-N. The full InChI is InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)23(40)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(38)29-15(6-8-17(34)35)22(39)30-16(24(41)42)7-9-18(36)37/h2-5,14-16,27H,6-11H2,1H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37)(H,41,42)(H4,26,28,31,32,40)/t14?,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 588.58 g/mol, XLogP of -0.91, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 136728644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).