(4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid

C24H26N8O9 — CID 136952495

IUPAC(4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OC(=O)[C@@H](N)CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C24H26N8O9/c25-14(5-7-16(33)34)23(40)41-17(35)8-6-15(22(38)39)30-20(36)11-1-3-12(4-2-11)27-9-13-10-28-19-18(29-13)21(37)32-24(26)31-19/h1-4,10,14-15,27H,5-9,25H2,(H,30,36)(H,33,34)(H,38,39)(H3,26,28,31,32,37)/t14-,15-/m0/s1
InChIKeyFJUSJWBIWLXZEN-GJZGRUSLSA-N
MW570.52 g/mol
LogP-0.87
Rot. Bonds13

About (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid

(4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid (PubChem CID 136952495) has the molecular formula C24H26N8O9 and a molecular weight of 570.52 g/mol. Its IUPAC name is (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid
PubChem CID136952495
Molecular FormulaC24H26N8O9
Molecular Weight570.52 g/mol
Exact Mass570.18
IUPAC Name(4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OC(=O)[C@@H](N)CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C24H26N8O9/c25-14(5-7-16(33)34)23(40)41-17(35)8-6-15(22(38)39)30-20(36)11-1-3-12(4-2-11)27-9-13-10-28-19-18(29-13)21(37)32-24(26)31-19/h1-4,10,14-15,27H,5-9,25H2,(H,30,36)(H,33,34)(H,38,39)(H3,26,28,31,32,37)/t14-,15-/m0/s1
InChIKeyFJUSJWBIWLXZEN-GJZGRUSLSA-N
XLogP-0.87
TPSA282.67 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid (CID 136952495) is (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OC(=O)[C@@H](N)CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid?
The InChIKey is FJUSJWBIWLXZEN-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H26N8O9/c25-14(5-7-16(33)34)23(40)41-17(35)8-6-15(22(38)39)30-20(36)11-1-3-12(4-2-11)27-9-13-10-28-19-18(29-13)21(37)32-24(26)31-19/h1-4,10,14-15,27H,5-9,25H2,(H,30,36)(H,33,34)(H,38,39)(H3,26,28,31,32,37)/t14-,15-/m0/s1.
What are the key properties of (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid?
(4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid has a molecular weight of 570.52 g/mol, XLogP of -0.87, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 136952495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).