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Daprodustat

C19H27N3O6 — CID 91617630

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)
InChIKeyRUEYEZADQJCKGV-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.26
Rot. Bonds5

About Daprodustat

Daprodustat (PubChem CID 91617630) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound NameDaprodustat
PubChem CID91617630
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24)
InChIKeyRUEYEZADQJCKGV-UHFFFAOYSA-N
XLogP1.26
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-Dicyclohexyl-6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamido)acetic acid
CID 24831508
N-{[3-Cyclohexyl-6-hydroxy-2,4-dioxo-1-(4-piperidinyl)-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyl}glycine
CID 59313208
2-[(1-cyclohexyl-4-hydroxy-6-oxo-3-piperidin-4-yl-2H-pyrimidine-5-carbonyl)amino]acetic acid
CID 138747554
2-[(1,3-Dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetic acid
CID 166530454
Phosphanyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate
CID 166530456
Methyl 2-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carbonyl)amino]acetate
CID 167247462

Frequently Asked Questions

What is the IUPAC name of Daprodustat?
The IUPAC name of Daprodustat (CID 91617630) is 2-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carbonyl)amino]acetic acid.
What is the SMILES notation for Daprodustat?
The canonical SMILES for Daprodustat is O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of Daprodustat?
The InChIKey is RUEYEZADQJCKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,15H,1-11H2,(H,20,25)(H,23,24).
What are the key properties of Daprodustat?
Daprodustat has a molecular weight of 393.44 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Daprodustat is sourced from PubChem (CID 91617630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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