5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide

C29H38N4O4 — CID 50763343

IUPAC5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide
SMILESCC(C)CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NC(C)CCc2ccccc2)c1=O
InChIInChI=1S/C29H38N4O4/c1-21(2)19-30-26(34)15-9-10-18-32-28(36)24-13-7-8-14-25(24)33(29(32)37)20-27(35)31-22(3)16-17-23-11-5-4-6-12-23/h4-8,11-14,21-22H,9-10,15-20H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyLTSTWNBMICJCRZ-UHFFFAOYSA-N
MW506.65 g/mol
LogP3.24
Rot. Bonds13

About 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide

5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide (PubChem CID 50763343) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide.

Molecular Properties

Compound Name5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide
PubChem CID50763343
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide
SMILESCC(C)CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NC(C)CCc2ccccc2)c1=O
InChIInChI=1S/C29H38N4O4/c1-21(2)19-30-26(34)15-9-10-18-32-28(36)24-13-7-8-14-25(24)33(29(32)37)20-27(35)31-22(3)16-17-23-11-5-4-6-12-23/h4-8,11-14,21-22H,9-10,15-20H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyLTSTWNBMICJCRZ-UHFFFAOYSA-N
XLogP3.24
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide?
The IUPAC name of 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide (CID 50763343) is 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide.
What is the SMILES notation for 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide?
The canonical SMILES for 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide is CC(C)CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)NC(C)CCc2ccccc2)c1=O.
What is the InChIKey of 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide?
The InChIKey is LTSTWNBMICJCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-21(2)19-30-26(34)15-9-10-18-32-28(36)24-13-7-8-14-25(24)33(29(32)37)20-27(35)31-22(3)16-17-23-11-5-4-6-12-23/h4-8,11-14,21-22H,9-10,15-20H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide?
5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide has a molecular weight of 506.65 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-dioxo-1-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]quinazolin-3-yl]-N-(2-methylpropyl)pentanamide is sourced from PubChem (CID 50763343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).